6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide

C25H27F4N7O2S — CID 171530954

IUPAC6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)n1
InChIInChI=1S/C25H27F4N7O2S/c1-30-23(37)18-8-9-20(38-3)21(33-18)31-11-4-6-19-24(39-25(27,28)29)36-12-5-7-17(22(36)34-19)32-16-10-13-35(2)14-15(16)26/h5,7-9,12,15-16,32H,10-11,13-14H2,1-3H3,(H,30,37)(H,31,33)/t15-,16+/m0/s1
InChIKeyQIAQFGYAIMHLOD-JKSUJKDBSA-N
MW565.60 g/mol
LogP3.63
Rot. Bonds7

About 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide

6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 171530954) has the molecular formula C25H27F4N7O2S and a molecular weight of 565.60 g/mol. Its IUPAC name is 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
PubChem CID171530954
Molecular FormulaC25H27F4N7O2S
Molecular Weight565.60 g/mol
Exact Mass565.19
IUPAC Name6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)n1
InChIInChI=1S/C25H27F4N7O2S/c1-30-23(37)18-8-9-20(38-3)21(33-18)31-11-4-6-19-24(39-25(27,28)29)36-12-5-7-17(22(36)34-19)32-16-10-13-35(2)14-15(16)26/h5,7-9,12,15-16,32H,10-11,13-14H2,1-3H3,(H,30,37)(H,31,33)/t15-,16+/m0/s1
InChIKeyQIAQFGYAIMHLOD-JKSUJKDBSA-N
XLogP3.63
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Piperazineacetamide, N-(6-methyl-2,4-bis(methylthio)-3-pyridinyl)-4-(2-(oxazolo(4,5-b)pyridin-2-ylthio)ethyl)-
CID 22272658
N-[4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]-5-methoxypyridine-2-carboxamide
CID 117902661
N-[8-methoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 154655770
8-methoxy-N-(2-methylsulfanylphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 126474479
6-(difluoromethyl)-N-[8-ethoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
CID 154655387
6-(difluoromethyl)-N-[8-methoxy-2-(3-methoxypropyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
CID 154655488
6-(difluoromethyl)-N-[8-methoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
CID 154655494
N-[8-(2,2-difluoroethoxy)-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide
CID 154655585
6-(difluoromethyl)-N-[3-fluoro-8-methoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
CID 154655641
N-[8-ethoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 154655696
N-[8-(difluoromethoxy)-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide
CID 154655969
6-(difluoromethyl)-N-[2-(3-fluorobut-3-enyl)-8-methoxyimidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
CID 167019079

Frequently Asked Questions

What is the IUPAC name of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (CID 171530954) is 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)n1.
What is the InChIKey of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is QIAQFGYAIMHLOD-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H27F4N7O2S/c1-30-23(37)18-8-9-20(38-3)21(33-18)31-11-4-6-19-24(39-25(27,28)29)36-12-5-7-17(22(36)34-19)32-16-10-13-35(2)14-15(16)26/h5,7-9,12,15-16,32H,10-11,13-14H2,1-3H3,(H,30,37)(H,31,33)/t15-,16+/m0/s1.
What are the key properties of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 171530954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).