N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

C29H24BrF3N6O3S — CID 172605366

About N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (PubChem CID 172605366) has the molecular formula C29H24BrF3N6O3S and a molecular weight of 673.52 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
• PubChem CID: 172605366
• Molecular Formula: C29H24BrF3N6O3S
• Molecular Weight: 673.52 g/mol
• Exact Mass: 672.08
• IUPAC Name: N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
• SMILES: Cn1ncc2c(Br)nc3cc(CN(C(=O)c4ccc(N5CCC(F)(F)C5)nc4)c4ccc(F)cc4S(C)(=O)=O)ccc3c21
• InChI: InChI=1S/C29H24BrF3N6O3S/c1-37-26-20-6-3-17(11-22(20)36-27(30)21(26)14-35-37)15-39(23-7-5-19(31)12-24(23)43(2,41)42)28(40)18-4-8-25(34-13-18)38-10-9-29(32,33)16-38/h3-8,11-14H,9-10,15-16H2,1-2H3
• InChIKey: IVPLFDOGDFTWKQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

The IUPAC name of N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (CID 172605366) is N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

The canonical SMILES for N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is Cn1ncc2c(Br)nc3cc(CN(C(=O)c4ccc(N5CCC(F)(F)C5)nc4)c4ccc(F)cc4S(C)(=O)=O)ccc3c21.

What is the InChIKey of N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

The InChIKey is IVPLFDOGDFTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3N6O3S/c1-37-26-20-6-3-17(11-22(20)36-27(30)21(26)14-35-37)15-39(23-7-5-19(31)12-24(23)43(2,41)42)28(40)18-4-8-25(34-13-18)38-10-9-29(32,33)16-38/h3-8,11-14H,9-10,15-16H2,1-2H3.

What are the key properties of N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?

N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide has a molecular weight of 673.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 172605366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).