6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile

C34H32Cl2FN5O3 — CID 167016815

About 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile

6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile (PubChem CID 167016815) has the molecular formula C34H32Cl2FN5O3 and a molecular weight of 648.57 g/mol. Its IUPAC name is 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile
• PubChem CID: 167016815
• Molecular Formula: C34H32Cl2FN5O3
• Molecular Weight: 648.57 g/mol
• Exact Mass: 647.19
• IUPAC Name: 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3cc(-c4c(OC)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C34H32Cl2FN5O3/c1-7-28(43)40-12-13-41(20(5)17-40)33-22-14-25(36)21(29-27(45-6)9-8-24(35)30(29)37)15-26(22)42(34(44)23(33)16-38)32-19(4)10-11-39-31(32)18(2)3/h7-11,14-15,18,20H,1,12-13,17H2,2-6H3/t20-/m0/s1
• InChIKey: IVAWDPUQJLHOIL-FQEVSTJZSA-N
• XLogP: 7.03
• TPSA: 91.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
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 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The IUPAC name of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile (CID 167016815) is 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3cc(-c4c(OC)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

The InChIKey is IVAWDPUQJLHOIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H32Cl2FN5O3/c1-7-28(43)40-12-13-41(20(5)17-40)33-22-14-25(36)21(29-27(45-6)9-8-24(35)30(29)37)15-26(22)42(34(44)23(33)16-38)32-19(4)10-11-39-31(32)18(2)3/h7-11,14-15,18,20H,1,12-13,17H2,2-6H3/t20-/m0/s1.

What are the key properties of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile?

6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 648.57 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 167016815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).