3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide

C25H26F4N6O2S — CID 171530894

IUPAC3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NCC#Cc1nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1SC(F)(F)F
InChIInChI=1S/C25H26F4N6O2S/c1-34-12-10-17(16(26)14-34)32-22-7-3-6-20-23(38-25(27,28)29)18(33-35(20)22)5-4-11-31-19-13-15(24(30)36)8-9-21(19)37-2/h3,6-9,13,16-17,31-32H,10-12,14H2,1-2H3,(H2,30,36)/t16-,17+/m0/s1
InChIKeyQNWMCGTVELHPSS-DLBZAZTESA-N
MW550.58 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide

3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide (PubChem CID 171530894) has the molecular formula C25H26F4N6O2S and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide
PubChem CID171530894
Molecular FormulaC25H26F4N6O2S
Molecular Weight550.58 g/mol
Exact Mass550.18
IUPAC Name3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NCC#Cc1nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1SC(F)(F)F
InChIInChI=1S/C25H26F4N6O2S/c1-34-12-10-17(16(26)14-34)32-22-7-3-6-20-23(38-25(27,28)29)18(33-35(20)22)5-4-11-31-19-13-15(24(30)36)8-9-21(19)37-2/h3,6-9,13,16-17,31-32H,10-12,14H2,1-2H3,(H2,30,36)/t16-,17+/m0/s1
InChIKeyQNWMCGTVELHPSS-DLBZAZTESA-N
XLogP3.97
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
The IUPAC name of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide (CID 171530894) is 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide.
What is the SMILES notation for 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
The canonical SMILES for 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NCC#Cc1nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1SC(F)(F)F.
What is the InChIKey of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
The InChIKey is QNWMCGTVELHPSS-DLBZAZTESA-N. The full InChI is InChI=1S/C25H26F4N6O2S/c1-34-12-10-17(16(26)14-34)32-22-7-3-6-20-23(38-25(27,28)29)18(33-35(20)22)5-4-11-31-19-13-15(24(30)36)8-9-21(19)37-2/h3,6-9,13,16-17,31-32H,10-12,14H2,1-2H3,(H2,30,36)/t16-,17+/m0/s1.
What are the key properties of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide?
3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide has a molecular weight of 550.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxybenzamide is sourced from PubChem (CID 171530894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).