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

C27H30F4N6O2S — CID 178125211

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

4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 178125211) has the molecular formula C27H30F4N6O2S and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 178125211
• Molecular Formula: C27H30F4N6O2S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.21
• IUPAC Name: 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2nn3c(N[C@]4(C)CCN(C)C[C@H]4F)cccc3c2SC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H30F4N6O2S/c1-26(12-14-36(3)16-22(26)28)34-23-9-5-8-20-24(40-27(29,30)31)19(35-37(20)23)7-6-13-33-18-11-10-17(25(38)32-2)15-21(18)39-4/h5,8-11,15,22,33-34H,12-14,16H2,1-4H3,(H,32,38)/t22-,26-/m1/s1
• InChIKey: GIDJQBJRYKCVGF-ATIYNZHBSA-N
• XLogP: 4.62
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• 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 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 178125211) is 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

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

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

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

The InChIKey is GIDJQBJRYKCVGF-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H30F4N6O2S/c1-26(12-14-36(3)16-22(26)28)34-23-9-5-8-20-24(40-27(29,30)31)19(35-37(20)23)7-6-13-33-18-11-10-17(25(38)32-2)15-21(18)39-4/h5,8-11,15,22,33-34H,12-14,16H2,1-4H3,(H,32,38)/t22-,26-/m1/s1.

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

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

Where does this data come from?

All data for 4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 178125211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).