A1IS8

4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile

Created:2024-10-29
Last modified:  2025-01-22

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count2
Bond Count51
Aromatic Bond Count11
2D diagram of A1IS8
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Chemical Component Summary

Name4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile
Systematic Name (OpenEye OEToolkits)4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile
FormulaC19 H21 F N6 O
Molecular Weight368.408
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385F[CH]1CCN(C1)c2nccc(n2)[CH]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N
SMILESOpenEye OEToolkits2.0.7c1cnc(nc1C2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CCC(C4)F
Canonical SMILESCACTVS3.385 F[C@@H]1CCN(C1)c2nccc(n2)[C@H]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 c1cnc(nc1[C@H]2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CC[C@H](C4)F
InChIInChI1.06 InChI=1S/C19H21FN6O/c20-15-4-7-26(12-15)19-22-5-3-17(24-19)13-2-1-6-25(11-13)18(27)14-8-16(9-21)23-10-14/h3,5,8,10,13,15,23H,1-2,4,6-7,11-12H2/t13-,15+/m0/s1
InChIKeyInChI1.06 IFZRSKADNXCPNJ-DZGCQCFKSA-N

Related Resource References

Resource NameReference
PubChem 172643403