6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile

C32H29Cl4FN6O3 — CID 167303269

About 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile

6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 167303269) has the molecular formula C32H29Cl4FN6O3 and a molecular weight of 706.43 g/mol. Its IUPAC name is 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 167303269
• Molecular Formula: C32H29Cl4FN6O3
• Molecular Weight: 706.43 g/mol
• Exact Mass: 704.10
• IUPAC Name: 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CN(C)[C@@H]3C(C)C)c3nc(-c4c(O)c(F)c(Cl)c(Cl)c4Cl)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H29Cl4FN6O3/c1-6-20(44)41-9-11-42(12-10-41)29-17-13-19(33)26(21-22(34)23(35)24(36)25(37)30(21)45)39-31(17)43(32(46)18(29)14-38)28-16(4)7-8-40(5)27(28)15(2)3/h6-8,13,15,27,45H,1,9-12H2,2-5H3/t27-/m1/s1
• InChIKey: MVZAEGZZHBZKGA-HHHXNRCGSA-N
• XLogP: 6.94
• TPSA: 105.70 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	706.43
LogP ≤ 5	6.94
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (CID 167303269) is 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CN(C)[C@@H]3C(C)C)c3nc(-c4c(O)c(F)c(Cl)c(Cl)c4Cl)c(Cl)cc23)CC1.

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

The InChIKey is MVZAEGZZHBZKGA-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H29Cl4FN6O3/c1-6-20(44)41-9-11-42(12-10-41)29-17-13-19(33)26(21-22(34)23(35)24(36)25(37)30(21)45)39-31(17)43(32(46)18(29)14-38)28-16(4)7-8-40(5)27(28)15(2)3/h6-8,13,15,27,45H,1,9-12H2,2-5H3/t27-/m1/s1.

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

6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 706.43 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[(2R)-1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-7-(2,3,4-trichloro-5-fluoro-6-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167303269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).