5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide

C24H25F4N7O2S — CID 171530924

IUPAC5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(OC)c(NCC#Cc2nn3c(N[C@@H]4CCNC[C@@H]4F)cccc3c2SC(F)(F)F)c1
InChIInChI=1S/C24H25F4N7O2S/c1-29-22(36)14-11-18(23(37-2)32-12-14)31-9-4-5-17-21(38-24(26,27)28)19-6-3-7-20(35(19)34-17)33-16-8-10-30-13-15(16)25/h3,6-7,11-12,15-16,30-31,33H,8-10,13H2,1-2H3,(H,29,36)/t15-,16+/m0/s1
InChIKeyHBDHPYBSYHEKHA-JKSUJKDBSA-N
MW551.57 g/mol
LogP3.28
Rot. Bonds7

About 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide

5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 171530924) has the molecular formula C24H25F4N7O2S and a molecular weight of 551.57 g/mol. Its IUPAC name is 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
PubChem CID171530924
Molecular FormulaC24H25F4N7O2S
Molecular Weight551.57 g/mol
Exact Mass551.17
IUPAC Name5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(OC)c(NCC#Cc2nn3c(N[C@@H]4CCNC[C@@H]4F)cccc3c2SC(F)(F)F)c1
InChIInChI=1S/C24H25F4N7O2S/c1-29-22(36)14-11-18(23(37-2)32-12-14)31-9-4-5-17-21(38-24(26,27)28)19-6-3-7-20(35(19)34-17)33-16-8-10-30-13-15(16)25/h3,6-7,11-12,15-16,30-31,33H,8-10,13H2,1-2H3,(H,29,36)/t15-,16+/m0/s1
InChIKeyHBDHPYBSYHEKHA-JKSUJKDBSA-N
XLogP3.28
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (CID 171530924) is 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(OC)c(NCC#Cc2nn3c(N[C@@H]4CCNC[C@@H]4F)cccc3c2SC(F)(F)F)c1.
What is the InChIKey of 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is HBDHPYBSYHEKHA-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H25F4N7O2S/c1-29-22(36)14-11-18(23(37-2)32-12-14)31-9-4-5-17-21(38-24(26,27)28)19-6-3-7-20(35(19)34-17)33-16-8-10-30-13-15(16)25/h3,6-7,11-12,15-16,30-31,33H,8-10,13H2,1-2H3,(H,29,36)/t15-,16+/m0/s1.
What are the key properties of 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 171530924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).