N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C32H23F2N5O4S — CID 59362437

About N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362437) has the molecular formula C32H23F2N5O4S and a molecular weight of 611.63 g/mol. Its IUPAC name is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362437
• Molecular Formula: C32H23F2N5O4S
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.14
• IUPAC Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C32H23F2N5O4S/c33-28-11-10-21(16-29(28)34)19-38-15-5-9-26(32(38)41)31(40)37-18-23-17-22(12-14-35-23)27-20-39(30-25(27)8-4-13-36-30)44(42,43)24-6-2-1-3-7-24/h1-17,20H,18-19H2,(H,37,40)
• InChIKey: YYWBZSBKAKBMQF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362437) is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is YYWBZSBKAKBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O4S/c33-28-11-10-21(16-29(28)34)19-38-15-5-9-26(32(38)41)31(40)37-18-23-17-22(12-14-35-23)27-20-39(30-25(27)8-4-13-36-30)44(42,43)24-6-2-1-3-7-24/h1-17,20H,18-19H2,(H,37,40).

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

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 611.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).