6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile

C33H30Cl3FN6O3 — CID 156785233

About 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile

6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 156785233) has the molecular formula C33H30Cl3FN6O3 and a molecular weight of 684.00 g/mol. Its IUPAC name is 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 156785233
• Molecular Formula: C33H30Cl3FN6O3
• Molecular Weight: 684.00 g/mol
• Exact Mass: 682.14
• IUPAC Name: 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H30Cl3FN6O3/c1-7-24(44)42-17(5)13-41(14-18(42)6)30-19-10-22(35)28(25-26(37)21(34)11-23(36)31(25)45)40-32(19)43(33(46)20(30)12-38)29-16(4)8-9-39-27(29)15(2)3/h7-11,15,17-18,45H,1,13-14H2,2-6H3/t17-,18+
• InChIKey: JDXPRMAOUUFATJ-HDICACEKSA-N
• XLogP: 7.17
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.00
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 156785233) is 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The InChIKey is JDXPRMAOUUFATJ-HDICACEKSA-N. The full InChI is InChI=1S/C33H30Cl3FN6O3/c1-7-24(44)42-17(5)13-41(14-18(42)6)30-19-10-22(35)28(25-26(37)21(34)11-23(36)31(25)45)40-32(19)43(33(46)20(30)12-38)29-16(4)8-9-39-27(29)15(2)3/h7-11,15,17-18,45H,1,13-14H2,2-6H3/t17-,18+.

What are the key properties of 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 684.00 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 156785233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).