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

C27H30F4N6O2S — CID 171530773

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

N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide (PubChem CID 171530773) has the molecular formula C27H30F4N6O2S and a molecular weight of 578.64 g/mol. Its IUPAC name is N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide
• PubChem CID: 171530773
• Molecular Formula: C27H30F4N6O2S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide
• SMILES: CCNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2SC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H30F4N6O2S/c1-4-32-26(38)17-10-11-20(23(15-17)39-3)33-13-6-7-21-25(40-27(29,30)31)22-8-5-9-24(37(22)35-21)34-19-12-14-36(2)16-18(19)28/h5,8-11,15,18-19,33-34H,4,12-14,16H2,1-3H3,(H,32,38)/t18-,19+/m0/s1
• InChIKey: ONJYWRHNJIUAIG-RBUKOAKNSA-N
• XLogP: 4.62
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.62
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 N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The IUPAC name of N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide (CID 171530773) is N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

What is the SMILES notation for N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The canonical SMILES for N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide is CCNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2SC(F)(F)F)c(OC)c1.

What is the InChIKey of N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The InChIKey is ONJYWRHNJIUAIG-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H30F4N6O2S/c1-4-32-26(38)17-10-11-20(23(15-17)39-3)33-13-6-7-21-25(40-27(29,30)31)22-8-5-9-24(37(22)35-21)34-19-12-14-36(2)16-18(19)28/h5,8-11,15,18-19,33-34H,4,12-14,16H2,1-3H3,(H,32,38)/t18-,19+/m0/s1.

What are the key properties of N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide has a molecular weight of 578.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzamide is sourced from PubChem (CID 171530773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).