N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C31H22F2N6O4S — CID 59362766

About N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362766) has the molecular formula C31H22F2N6O4S and a molecular weight of 612.62 g/mol. Its IUPAC name is N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362766
• Molecular Formula: C31H22F2N6O4S
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.14
• IUPAC Name: N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ncn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C31H22F2N6O4S/c32-26-11-10-20(14-27(26)33)17-38-13-5-9-24(31(38)41)30(40)35-16-21-15-28(37-19-36-21)25-18-39(29-23(25)8-4-12-34-29)44(42,43)22-6-2-1-3-7-22/h1-15,18-19H,16-17H2,(H,35,40)
• InChIKey: WLKAAIMZQMPALS-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-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362766) is N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ncn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

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

What are the key properties of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-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-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).