1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide

C31H22F2N4O3 — CID 59362846

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362846) has the molecular formula C31H22F2N4O3 and a molecular weight of 536.54 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362846
• Molecular Formula: C31H22F2N4O3
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccco4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C31H22F2N4O3/c32-26-9-8-20(13-27(26)33)18-37-10-2-6-23(31(37)39)30(38)36-15-19-4-1-5-21(12-19)25-17-35-29-24(25)14-22(16-34-29)28-7-3-11-40-28/h1-14,16-17H,15,18H2,(H,34,35)(H,36,38)
• InChIKey: SZARCMFPTQZGJJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362846) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccco4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is SZARCMFPTQZGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O3/c32-26-9-8-20(13-27(26)33)18-37-10-2-6-23(31(37)39)30(38)36-15-19-4-1-5-21(12-19)25-17-35-29-24(25)14-22(16-34-29)28-7-3-11-40-28/h1-14,16-17H,15,18H2,(H,34,35)(H,36,38).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).