N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide

C24H21ClFN5O2 — CID 23742791

About N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide

N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide (PubChem CID 23742791) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide
• PubChem CID: 23742791
• Molecular Formula: C24H21ClFN5O2
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.14
• IUPAC Name: N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1cccnc1Cl)C(N)=C(C#N)C2c1ccc(F)cc1
• InChI: InChI=1S/C24H21ClFN5O2/c1-24(2)10-17-20(18(32)11-24)19(13-5-7-14(26)8-6-13)16(12-27)22(28)31(17)30-23(33)15-4-3-9-29-21(15)25/h3-9,19H,10-11,28H2,1-2H3,(H,30,33)
• InChIKey: PMNISSROZMSINN-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 112.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide?

The IUPAC name of N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide (CID 23742791) is N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide.

What is the SMILES notation for N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide?

The canonical SMILES for N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide is CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1cccnc1Cl)C(N)=C(C#N)C2c1ccc(F)cc1.

What is the InChIKey of N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide?

The InChIKey is PMNISSROZMSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-24(2)10-17-20(18(32)11-24)19(13-5-7-14(26)8-6-13)16(12-27)22(28)31(17)30-23(33)15-4-3-9-29-21(15)25/h3-9,19H,10-11,28H2,1-2H3,(H,30,33).

What are the key properties of N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide?

N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide has a molecular weight of 465.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 23742791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).