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

C37H31F3N4O3 — CID 130176919

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

N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 130176919) has the molecular formula C37H31F3N4O3 and a molecular weight of 636.67 g/mol. Its IUPAC name is N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 130176919
• Molecular Formula: C37H31F3N4O3
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.23
• IUPAC Name: N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: O=C(NCc1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc2-c2ccc(F)cc2)o1)N1Cc2ccncc2C1
• InChI: InChI=1S/C37H31F3N4O3/c38-30-8-5-25(6-9-30)33-19-27(24-1-3-26(4-2-24)35(45)43-17-14-37(39,40)15-18-43)7-11-32(33)34-12-10-31(47-34)21-42-36(46)44-22-28-13-16-41-20-29(28)23-44/h1-13,16,19-20H,14-15,17-18,21-23H2,(H,42,46)
• InChIKey: ZCFODUAGIQQGBX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 130176919) is N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1ccc(-c2ccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc2-c2ccc(F)cc2)o1)N1Cc2ccncc2C1.

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

The InChIKey is ZCFODUAGIQQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N4O3/c38-30-8-5-25(6-9-30)33-19-27(24-1-3-26(4-2-24)35(45)43-17-14-37(39,40)15-18-43)7-11-32(33)34-12-10-31(47-34)21-42-36(46)44-22-28-13-16-41-20-29(28)23-44/h1-13,16,19-20H,14-15,17-18,21-23H2,(H,42,46).

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

N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 636.67 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 130176919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).