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

C33H25F2N5O5S — CID 59362402

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

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362402) has the molecular formula C33H25F2N5O5S and a molecular weight of 641.66 g/mol. Its IUPAC name is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(hydroxymethyl)-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]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362402
• Molecular Formula: C33H25F2N5O5S
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.15
• IUPAC Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CO)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C33H25F2N5O5S/c34-29-11-10-21(14-30(29)35)18-39-13-5-9-27(33(39)43)32(42)37-17-23-15-22(16-24(20-41)38-23)28-19-40(31-26(28)8-4-12-36-31)46(44,45)25-6-2-1-3-7-25/h1-16,19,41H,17-18,20H2,(H,37,42)
• InChIKey: CPDUDEWARQDZTQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 136.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
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]-6-(hydroxymethyl)-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]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362402) is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(hydroxymethyl)-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]-6-(hydroxymethyl)-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]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CO)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]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is CPDUDEWARQDZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N5O5S/c34-29-11-10-21(14-30(29)35)18-39-13-5-9-27(33(39)43)32(42)37-17-23-15-22(16-24(20-41)38-23)28-19-40(31-26(28)8-4-12-36-31)46(44,45)25-6-2-1-3-7-25/h1-16,19,41H,17-18,20H2,(H,37,42).

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

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 641.66 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 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]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).