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

C31H22F2N6O4S — CID 59362805

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

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362805) has the molecular formula C31H22F2N6O4S and a molecular weight of 612.62 g/mol. Its IUPAC name is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]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]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362805
• Molecular Formula: C31H22F2N6O4S
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.14
• IUPAC Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C31H22F2N6O4S/c32-25-11-10-20(16-26(25)33)18-38-15-5-9-23(31(38)41)30(40)36-17-28-34-14-12-27(37-28)24-19-39(29-22(24)8-4-13-35-29)44(42,43)21-6-2-1-3-7-21/h1-16,19H,17-18H2,(H,36,40)
• InChIKey: MBDSDUUHJBJKMM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 128.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]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]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362805) is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]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]pyrimidin-2-yl]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]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is MBDSDUUHJBJKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O4S/c32-25-11-10-20(16-26(25)33)18-38-15-5-9-23(31(38)41)30(40)36-17-28-34-14-12-27(37-28)24-19-39(29-22(24)8-4-13-35-29)44(42,43)21-6-2-1-3-7-21/h1-16,19H,17-18H2,(H,36,40).

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

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 612.62 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).