2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile

C18H18FN7O2S — CID 53260643

IUPAC2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCC[C@@H](Nc2ccnc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C18H18FN7O2S/c19-13-3-4-17-22-10-15(26(17)11-13)18-21-7-5-16(24-18)23-14-2-1-8-25(12-14)29(27,28)9-6-20/h3-5,7,10-11,14H,1-2,8-9,12H2,(H,21,23,24)/t14-/m1/s1
InChIKeyNDCGQYAKQSUZRS-CQSZACIVSA-N
MW415.45 g/mol
LogP1.66
Rot. Bonds5

About 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile

2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile (PubChem CID 53260643) has the molecular formula C18H18FN7O2S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile
PubChem CID53260643
Molecular FormulaC18H18FN7O2S
Molecular Weight415.45 g/mol
Exact Mass415.12
IUPAC Name2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCC[C@@H](Nc2ccnc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C18H18FN7O2S/c19-13-3-4-17-22-10-15(26(17)11-13)18-21-7-5-16(24-18)23-14-2-1-8-25(12-14)29(27,28)9-6-20/h3-5,7,10-11,14H,1-2,8-9,12H2,(H,21,23,24)/t14-/m1/s1
InChIKeyNDCGQYAKQSUZRS-CQSZACIVSA-N
XLogP1.66
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?
The IUPAC name of 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile (CID 53260643) is 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile is N#CCS(=O)(=O)N1CCC[C@@H](Nc2ccnc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?
The InChIKey is NDCGQYAKQSUZRS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18FN7O2S/c19-13-3-4-17-22-10-15(26(17)11-13)18-21-7-5-16(24-18)23-14-2-1-8-25(12-14)29(27,28)9-6-20/h3-5,7,10-11,14H,1-2,8-9,12H2,(H,21,23,24)/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?
2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile has a molecular weight of 415.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 53260643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).