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

C26H29F4N7O2 — CID 171530827

IUPAC5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2CC(F)(F)F)c1
InChIInChI=1S/C26H29F4N7O2/c1-31-24(38)16-12-21(25(39-3)33-14-16)32-9-4-6-19-22(13-26(28,29)30)37-10-5-7-20(23(37)35-19)34-18-8-11-36(2)15-17(18)27/h5,7,10,12,14,17-18,32,34H,8-9,11,13,15H2,1-3H3,(H,31,38)/t17-,18+/m0/s1
InChIKeySXBIVKKFQXEPAD-ZWKOTPCHSA-N
MW547.56 g/mol
LogP3.12
Rot. Bonds7

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

5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 171530827) has the molecular formula C26H29F4N7O2 and a molecular weight of 547.56 g/mol. Its IUPAC name is 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
PubChem CID171530827
Molecular FormulaC26H29F4N7O2
Molecular Weight547.56 g/mol
Exact Mass547.23
IUPAC Name5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2CC(F)(F)F)c1
InChIInChI=1S/C26H29F4N7O2/c1-31-24(38)16-12-21(25(39-3)33-14-16)32-9-4-6-19-22(13-26(28,29)30)37-10-5-7-20(23(37)35-19)34-18-8-11-36(2)15-17(18)27/h5,7,10,12,14,17-18,32,34H,8-9,11,13,15H2,1-3H3,(H,31,38)/t17-,18+/m0/s1
InChIKeySXBIVKKFQXEPAD-ZWKOTPCHSA-N
XLogP3.12
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (CID 171530827) is 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2CC(F)(F)F)c1.
What is the InChIKey of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is SXBIVKKFQXEPAD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H29F4N7O2/c1-31-24(38)16-12-21(25(39-3)33-14-16)32-9-4-6-19-22(13-26(28,29)30)37-10-5-7-20(23(37)35-19)34-18-8-11-36(2)15-17(18)27/h5,7,10,12,14,17-18,32,34H,8-9,11,13,15H2,1-3H3,(H,31,38)/t17-,18+/m0/s1.
What are the key properties of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 171530827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).