7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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

C31H28Cl4FN7O2 — CID 166851403

About 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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

7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 166851403) has the molecular formula C31H28Cl4FN7O2 and a molecular weight of 691.42 g/mol. Its IUPAC name is 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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: 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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: 166851403
• Molecular Formula: C31H28Cl4FN7O2
• Molecular Weight: 691.42 g/mol
• Exact Mass: 689.10
• IUPAC Name: 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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(N)c(F)c(Cl)c(Cl)c4Cl)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H28Cl4FN7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)23(35)24(36)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14,26,39H,1,8-11,38H2,2-4H3/t26-/m1/s1
• InChIKey: OMJGUGJEWFIQGR-AREMUKBSSA-N
• XLogP: 6.48
• TPSA: 120.28 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	691.42
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 166851403) is 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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(N)c(F)c(Cl)c(Cl)c4Cl)c(Cl)cc23)CC1.

What is the InChIKey of 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 OMJGUGJEWFIQGR-AREMUKBSSA-N. The full InChI is InChI=1S/C31H28Cl4FN7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)23(35)24(36)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14,26,39H,1,8-11,38H2,2-4H3/t26-/m1/s1.

What are the key properties of 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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?

7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 691.42 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-4,5,6-trichloro-3-fluorophenyl)-6-chloro-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 166851403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).