6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C31H27Cl2F3N6O3 — CID 167303317

About 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 167303317) has the molecular formula C31H27Cl2F3N6O3 and a molecular weight of 659.50 g/mol. Its IUPAC name is 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 167303317
• Molecular Formula: C31H27Cl2F3N6O3
• Molecular Weight: 659.50 g/mol
• Exact Mass: 658.15
• IUPAC Name: 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CN[C@@H]3C(C)C)c3nc(-c4c(F)c(O)c(F)c(F)c4Cl)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H27Cl2F3N6O3/c1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-21(33)23(35)24(36)29(44)22(20)34)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3/h5-7,12,14,25,38,44H,1,8-11H2,2-4H3/t25-/m1/s1
• InChIKey: JBDDQPNRVPZMME-RUZDIDTESA-N
• XLogP: 5.57
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 167303317) is 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

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

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

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

The InChIKey is JBDDQPNRVPZMME-RUZDIDTESA-N. The full InChI is InChI=1S/C31H27Cl2F3N6O3/c1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-21(33)23(35)24(36)29(44)22(20)34)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3/h5-7,12,14,25,38,44H,1,8-11H2,2-4H3/t25-/m1/s1.

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

6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 659.50 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-chloro-3,4,6-trifluoro-5-hydroxyphenyl)-1-[(2R)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167303317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).