4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C27H28F4N6O2 — CID 171531594

IUPAC4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2C(F)=C(F)F)c(OC)c1
InChIInChI=1S/C27H28F4N6O2/c1-32-27(38)16-9-10-19(22(14-16)39-3)33-12-5-6-20-24(25(29)26(30)31)21-7-4-8-23(37(21)35-20)34-18-11-13-36(2)15-17(18)28/h4,7-10,14,17-18,33-34H,11-13,15H2,1-3H3,(H,32,38)/t17-,18+/m0/s1
InChIKeyUXXPCBGUQAKCFY-ZWKOTPCHSA-N
MW544.55 g/mol
LogP4.15
Rot. Bonds7

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

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531594) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531594
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2C(F)=C(F)F)c(OC)c1
InChIInChI=1S/C27H28F4N6O2/c1-32-27(38)16-9-10-19(22(14-16)39-3)33-12-5-6-20-24(25(29)26(30)31)21-7-4-8-23(37(21)35-20)34-18-11-13-36(2)15-17(18)28/h4,7-10,14,17-18,33-34H,11-13,15H2,1-3H3,(H,32,38)/t17-,18+/m0/s1
InChIKeyUXXPCBGUQAKCFY-ZWKOTPCHSA-N
XLogP4.15
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531594) is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2C(F)=C(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is UXXPCBGUQAKCFY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-32-27(38)16-9-10-19(22(14-16)39-3)33-12-5-6-20-24(25(29)26(30)31)21-7-4-8-23(37(21)35-20)34-18-11-13-36(2)15-17(18)28/h4,7-10,14,17-18,33-34H,11-13,15H2,1-3H3,(H,32,38)/t17-,18+/m0/s1.
What are the key properties of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 544.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,2,2-trifluoroethenyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).