3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid

C24H18F2N4O5S — CID 77170492

About 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid

3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid (PubChem CID 77170492) has the molecular formula C24H18F2N4O5S and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid
• PubChem CID: 77170492
• Molecular Formula: C24H18F2N4O5S
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.10
• IUPAC Name: 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid
• SMILES: COc1ncc(-c2ccc3nc(N)c(C=CC(=O)O)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C24H18F2N4O5S/c1-35-24-20(30-36(33,34)21-6-4-17(25)11-18(21)26)10-16(12-28-24)13-2-5-19-15(8-13)9-14(23(27)29-19)3-7-22(31)32/h2-12,30H,1H3,(H2,27,29)(H,31,32)
• InChIKey: TYJMYKLZZBLUGL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid (CID 77170492) is 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid is COc1ncc(-c2ccc3nc(N)c(C=CC(=O)O)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid?

The InChIKey is TYJMYKLZZBLUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O5S/c1-35-24-20(30-36(33,34)21-6-4-17(25)11-18(21)26)10-16(12-28-24)13-2-5-19-15(8-13)9-14(23(27)29-19)3-7-22(31)32/h2-12,30H,1H3,(H2,27,29)(H,31,32).

What are the key properties of 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid?

3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid has a molecular weight of 512.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77170492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).