5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C28H31F3N6O3S — CID 68764915

About 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 68764915) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• PubChem CID: 68764915
• Molecular Formula: C28H31F3N6O3S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3cnc(CN4CCN(CCCO)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N6O3S/c1-18(20-5-2-3-6-21(20)28(29,30)31)40-24-14-25(41-26(24)27(32)39)37-17-34-22-15-33-19(13-23(22)37)16-36-10-8-35(9-11-36)7-4-12-38/h2-3,5-6,13-15,17-18,38H,4,7-12,16H2,1H3,(H2,32,39)/t18-/m1/s1
• InChIKey: NEOJBFHHSGBVFS-GOSISDBHSA-N
• XLogP: 4.24
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The IUPAC name of 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 68764915) is 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

What is the SMILES notation for 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The canonical SMILES for 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cnc(CN4CCN(CCCO)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The InChIKey is NEOJBFHHSGBVFS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-18(20-5-2-3-6-21(20)28(29,30)31)40-24-14-25(41-26(24)27(32)39)37-17-34-22-15-33-19(13-23(22)37)16-36-10-8-35(9-11-36)7-4-12-38/h2-3,5-6,13-15,17-18,38H,4,7-12,16H2,1H3,(H2,32,39)/t18-/m1/s1.

What are the key properties of 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 68764915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).