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

C35H29F3N4O2S — CID 130187859

About N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-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-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 130187859) has the molecular formula C35H29F3N4O2S and a molecular weight of 626.70 g/mol. Its IUPAC name is N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-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-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 130187859
• Molecular Formula: C35H29F3N4O2S
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.20
• IUPAC Name: N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: O=C(NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1
• InChI: InChI=1S/C35H29F3N4O2S/c36-29-7-5-23(6-8-29)31-17-26(22-1-3-24(4-2-22)33(43)41-13-10-35(37,38)11-14-41)15-27-16-30(45-32(27)31)19-40-34(44)42-20-25-9-12-39-18-28(25)21-42/h1-9,12,15-18H,10-11,13-14,19-21H2,(H,40,44)
• InChIKey: SKFBWAZYNQOJFS-UHFFFAOYSA-N
• XLogP: 7.87
• 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	626.70
LogP ≤ 5	7.87
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-fluorophenyl)-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-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 130187859) is N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1.

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

The InChIKey is SKFBWAZYNQOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O2S/c36-29-7-5-23(6-8-29)31-17-26(22-1-3-24(4-2-22)33(43)41-13-10-35(37,38)11-14-41)15-27-16-30(45-32(27)31)19-40-34(44)42-20-25-9-12-39-18-28(25)21-42/h1-9,12,15-18H,10-11,13-14,19-21H2,(H,40,44).

What are the key properties of N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-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-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 626.70 g/mol, XLogP of 7.87, 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-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 130187859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).