7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile

C34H32Cl2F3N5O2 — CID 166879608

About 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile

7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile (PubChem CID 166879608) has the molecular formula C34H32Cl2F3N5O2 and a molecular weight of 670.56 g/mol. Its IUPAC name is 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
• PubChem CID: 166879608
• Molecular Formula: C34H32Cl2F3N5O2
• Molecular Weight: 670.56 g/mol
• Exact Mass: 669.19
• IUPAC Name: 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CC=CC3C(C)C)c3cc(-c4cc(C(F)(F)F)cc(Cl)c4N)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C34H32Cl2F3N5O2/c1-5-30(45)42-10-11-43(19(4)17-42)32-24-14-26(35)22(23-12-20(34(37,38)39)13-27(36)31(23)41)15-29(24)44(33(46)25(32)16-40)28-9-7-6-8-21(28)18(2)3/h5-9,12-15,18-19,21,28H,1,10-11,17,41H2,2-4H3/t19-,21?,28?/m0/s1
• InChIKey: QUZKXEHMIRFALJ-SSBCPRNVSA-N
• XLogP: 7.61
• TPSA: 95.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.56
LogP ≤ 5	7.61
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-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile (CID 166879608) is 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CC=CC3C(C)C)c3cc(-c4cc(C(F)(F)F)cc(Cl)c4N)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

The InChIKey is QUZKXEHMIRFALJ-SSBCPRNVSA-N. The full InChI is InChI=1S/C34H32Cl2F3N5O2/c1-5-30(45)42-10-11-43(19(4)17-42)32-24-14-26(35)22(23-12-20(34(37,38)39)13-27(36)31(23)41)15-29(24)44(33(46)25(32)16-40)28-9-7-6-8-21(28)18(2)3/h5-9,12-15,18-19,21,28H,1,10-11,17,41H2,2-4H3/t19-,21?,28?/m0/s1.

What are the key properties of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile?

7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile has a molecular weight of 670.56 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 166879608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).