X1L

N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

Created:	2023-10-19
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	12

2D diagram of X1L

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Chemical Component Summary
Name	N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(1~{R})-1-cyclopropyl-3-methylsulfonyl-propyl]-4-phenoxy-pyrimidine-5-carboxamide
Formula	C₂₀ H₂₃ F₂ N₃ O₄ S
Molecular Weight	439.476
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1
SMILES	CACTVS	3.385	CC(F)(F)c1ncc(C(=O)N[CH](CC[S](C)(=O)=O)C2CC2)c(Oc3ccccc3)n1
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ncc(c(n1)Oc2ccccc2)C(=O)NC(CCS(=O)(=O)C)C3CC3)(F)F
Canonical SMILES	CACTVS	3.385	CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)=O)C2CC2)c(Oc3ccccc3)n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(c1ncc(c(n1)Oc2ccccc2)C(=O)N[C@H](CCS(=O)(=O)C)C3CC3)(F)F
InChI	InChI	1.06	InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26)
InChIKey	InChI	1.06	DBNMEVJJGIPVCE-UHFFFAOYSA-N

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