2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C31H25F3N4O5S — CID 169171446

About 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 169171446) has the molecular formula C31H25F3N4O5S and a molecular weight of 622.63 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• PubChem CID: 169171446
• Molecular Formula: C31H25F3N4O5S
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.15
• IUPAC Name: 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(F)c(C4=CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C31H25F3N4O5S/c1-18(39)3-8-29(40)38-11-9-19(10-12-38)30-23-13-20(4-6-26(23)35-17-25(30)34)21-14-27(31(43-2)36-16-21)37-44(41,42)28-7-5-22(32)15-24(28)33/h3-9,13-17,37H,10-12H2,1-2H3/b8-3+
• InChIKey: KZYDVUHQFYKWKD-FPYGCLRLSA-N
• XLogP: 5.28
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 169171446) is 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(F)c(C4=CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The InChIKey is KZYDVUHQFYKWKD-FPYGCLRLSA-N. The full InChI is InChI=1S/C31H25F3N4O5S/c1-18(39)3-8-29(40)38-11-9-19(10-12-38)30-23-13-20(4-6-26(23)35-17-25(30)34)21-14-27(31(43-2)36-16-21)37-44(41,42)28-7-5-22(32)15-24(28)33/h3-9,13-17,37H,10-12H2,1-2H3/b8-3+.

What are the key properties of 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 622.63 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[5-[3-fluoro-4-[1-[(E)-4-oxopent-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 169171446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).