3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide

C30H37F3N6O3S — CID 178124885

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

3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (PubChem CID 178124885) has the molecular formula C30H37F3N6O3S and a molecular weight of 618.73 g/mol. Its IUPAC name is 3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-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-[[1-(2-hydroxy-2-methylpropyl)-4-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
• PubChem CID: 178124885
• Molecular Formula: C30H37F3N6O3S
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.26
• IUPAC Name: 3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-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(NC4(C)CCN(CC(C)(C)O)CC4)cccc3c2SC(F)(F)F)c1
• InChI: InChI=1S/C30H37F3N6O3S/c1-28(2,41)19-38-16-13-29(3,14-17-38)36-25-10-6-9-23-26(43-30(31,32)33)21(37-39(23)25)8-7-15-35-22-18-20(27(40)34-4)11-12-24(22)42-5/h6,9-12,18,35-36,41H,13-17,19H2,1-5H3,(H,34,40)
• InChIKey: UPXDHZBRJVWMDF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 103.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-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-[[1-(2-hydroxy-2-methylpropyl)-4-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (CID 178124885) is 3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-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-[[1-(2-hydroxy-2-methylpropyl)-4-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-[[1-(2-hydroxy-2-methylpropyl)-4-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(NC4(C)CCN(CC(C)(C)O)CC4)cccc3c2SC(F)(F)F)c1.

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

The InChIKey is UPXDHZBRJVWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O3S/c1-28(2,41)19-38-16-13-29(3,14-17-38)36-25-10-6-9-23-26(43-30(31,32)33)21(37-39(23)25)8-7-15-35-22-18-20(27(40)34-4)11-12-24(22)42-5/h6,9-12,18,35-36,41H,13-17,19H2,1-5H3,(H,34,40).

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

3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-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 618.73 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[7-[[1-(2-hydroxy-2-methylpropyl)-4-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 178124885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).