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

C33H30ClF6N7O2 — CID 167303310

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

7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 167303310) has the molecular formula C33H30ClF6N7O2 and a molecular weight of 706.09 g/mol. Its IUPAC name is 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 167303310
• Molecular Formula: C33H30ClF6N7O2
• Molecular Weight: 706.09 g/mol
• Exact Mass: 705.21
• IUPAC Name: 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(N)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H30ClF6N7O2/c1-6-20(48)46-10-9-45(13-16(46)5)30-17-11-19(34)28(21-23(35)22(33(38,39)40)24(36)25(37)26(21)42)44-31(17)47(32(49)18(30)12-41)29-15(4)7-8-43-27(29)14(2)3/h6-8,11,14,16,27,43H,1,9-10,13,42H2,2-5H3/t16-,27?/m1/s1
• InChIKey: BCDZEAMHSRFKRA-DKEDTHNGSA-N
• XLogP: 6.20
• TPSA: 120.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.09
LogP ≤ 5	6.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 167303310) is 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(N)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is BCDZEAMHSRFKRA-DKEDTHNGSA-N. The full InChI is InChI=1S/C33H30ClF6N7O2/c1-6-20(48)46-10-9-45(13-16(46)5)30-17-11-19(34)28(21-23(35)22(33(38,39)40)24(36)25(37)26(21)42)44-31(17)47(32(49)18(30)12-41)29-15(4)7-8-43-27(29)14(2)3/h6-8,11,14,16,27,43H,1,9-10,13,42H2,2-5H3/t16-,27?/m1/s1.

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

7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 706.09 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167303310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).