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-methoxy-N-methylbenzamide

C26H28F4N6O2S — CID 171531571

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-methoxy-N-methylbenzamide

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-methoxy-N-methylbenzamide (PubChem CID 171531571) has the molecular formula C26H28F4N6O2S and a molecular weight of 564.61 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-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 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-methoxy-N-methylbenzamide
• PubChem CID: 171531571
• Molecular Formula: C26H28F4N6O2S
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.19
• IUPAC Name: 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-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(OC)c(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2SC(F)(F)F)c1
• InChI: InChI=1S/C26H28F4N6O2S/c1-31-25(37)16-9-10-22(38-3)20(14-16)32-12-5-6-19-24(39-26(28,29)30)21-7-4-8-23(36(21)34-19)33-18-11-13-35(2)15-17(18)27/h4,7-10,14,17-18,32-33H,11-13,15H2,1-3H3,(H,31,37)/t17-,18+/m0/s1
• InChIKey: VOYFTUQFJSKDCJ-ZWKOTPCHSA-N
• XLogP: 4.23
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-methoxy-N-methylbenzamide?

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-methoxy-N-methylbenzamide (CID 171531571) 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-methoxy-N-methylbenzamide.

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-methoxy-N-methylbenzamide?

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-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2SC(F)(F)F)c1.

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-methoxy-N-methylbenzamide?

The InChIKey is VOYFTUQFJSKDCJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H28F4N6O2S/c1-31-25(37)16-9-10-22(38-3)20(14-16)32-12-5-6-19-24(39-26(28,29)30)21-7-4-8-23(36(21)34-19)33-18-11-13-35(2)15-17(18)27/h4,7-10,14,17-18,32-33H,11-13,15H2,1-3H3,(H,31,37)/t17-,18+/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-methoxy-N-methylbenzamide?

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-methoxy-N-methylbenzamide has a molecular weight of 564.61 g/mol, XLogP of 4.23, 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-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).