N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C36H32F2N4O2S — CID 130187746

About N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 130187746) has the molecular formula C36H32F2N4O2S and a molecular weight of 622.74 g/mol. Its IUPAC name is N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 130187746
• Molecular Formula: C36H32F2N4O2S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.22
• IUPAC Name: N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc3cc(CNC(=O)N4Cc5ccncc5C4)sc23)cc1
• InChI: InChI=1S/C36H32F2N4O2S/c1-23-2-4-25(5-3-23)32-18-28(24-6-8-26(9-7-24)34(43)41-14-11-36(37,38)12-15-41)16-29-17-31(45-33(29)32)20-40-35(44)42-21-27-10-13-39-19-30(27)22-42/h2-10,13,16-19H,11-12,14-15,20-22H2,1H3,(H,40,44)
• InChIKey: WVJHHOZNFJHGNC-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 130187746) is N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is Cc1ccc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc3cc(CNC(=O)N4Cc5ccncc5C4)sc23)cc1.

What is the InChIKey of N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The InChIKey is WVJHHOZNFJHGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N4O2S/c1-23-2-4-25(5-3-23)32-18-28(24-6-8-26(9-7-24)34(43)41-14-11-36(37,38)12-15-41)16-29-17-31(45-33(29)32)20-40-35(44)42-21-27-10-13-39-19-30(27)22-42/h2-10,13,16-19H,11-12,14-15,20-22H2,1H3,(H,40,44).

What are the key properties of N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 622.74 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 130187746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).