3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide

C27H26F3N7O2S — CID 171531242

About 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide

3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171531242) has the molecular formula C27H26F3N7O2S and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 171531242
• Molecular Formula: C27H26F3N7O2S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.18
• IUPAC Name: 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4CCn5nccc5C4)cccn3c2SC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H26F3N7O2S/c1-31-25(38)17-7-8-20(23(15-17)39-2)32-11-3-5-22-26(40-27(28,29)30)36-13-4-6-21(24(36)35-22)34-18-10-14-37-19(16-18)9-12-33-37/h4,6-9,12-13,15,18,32,34H,10-11,14,16H2,1-2H3,(H,31,38)/t18-/m0/s1
• InChIKey: WXCLSHNBPKAUQX-SFHVURJKSA-N
• XLogP: 4.40
• TPSA: 97.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide (CID 171531242) is 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4CCn5nccc5C4)cccn3c2SC(F)(F)F)c(OC)c1.

What is the InChIKey of 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is WXCLSHNBPKAUQX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26F3N7O2S/c1-31-25(38)17-7-8-20(23(15-17)39-2)32-11-3-5-22-26(40-27(28,29)30)36-13-4-6-21(24(36)35-22)34-18-10-14-37-19(16-18)9-12-33-37/h4,6-9,12-13,15,18,32,34H,10-11,14,16H2,1-2H3,(H,31,38)/t18-/m0/s1.

What are the key properties of 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 569.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171531242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).