7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile

C33H31ClFN5O2 — CID 167016954

About 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile

7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile (PubChem CID 167016954) has the molecular formula C33H31ClFN5O2 and a molecular weight of 584.10 g/mol. Its IUPAC name is 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
• PubChem CID: 167016954
• Molecular Formula: C33H31ClFN5O2
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.22
• IUPAC Name: 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccc(N)cc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H31ClFN5O2/c1-5-31(41)38-12-13-39(20(4)18-38)32-25-15-27(34)24(23-11-10-21(37)14-28(23)35)16-30(25)40(33(42)26(32)17-36)29-9-7-6-8-22(29)19(2)3/h5-11,14-16,19-20H,1,12-13,18,37H2,2-4H3/t20-/m0/s1
• InChIKey: KQADRMMCUMZIJQ-FQEVSTJZSA-N
• XLogP: 6.25
• TPSA: 95.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

The IUPAC name of 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile (CID 167016954) is 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile.

What is the SMILES notation for 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

The canonical SMILES for 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccc(N)cc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

The InChIKey is KQADRMMCUMZIJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H31ClFN5O2/c1-5-31(41)38-12-13-39(20(4)18-38)32-25-15-27(34)24(23-11-10-21(37)14-28(23)35)16-30(25)40(33(42)26(32)17-36)29-9-7-6-8-22(29)19(2)3/h5-11,14-16,19-20H,1,12-13,18,37H2,2-4H3/t20-/m0/s1.

What are the key properties of 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile has a molecular weight of 584.10 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 167016954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).