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

C34H34Cl4FN7O2 — CID 167152346

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

7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 167152346) has the molecular formula C34H34Cl4FN7O2 and a molecular weight of 733.50 g/mol. Its IUPAC name is 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 167152346
• Molecular Formula: C34H34Cl4FN7O2
• Molecular Weight: 733.50 g/mol
• Exact Mass: 731.15
• IUPAC Name: 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(C3=C(C)C=CN(C)C3C(C)C)c3nc(-c4c(F)c(N)c(Cl)c(Cl)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C34H34Cl4FN7O2/c1-8-22(47)45-17(5)13-44(14-18(45)6)32-19-11-21(35)29(23-24(36)25(37)26(38)28(41)27(23)39)42-33(19)46(34(48)20(32)12-40)31-16(4)9-10-43(7)30(31)15(2)3/h8-11,15,17-18,30H,1,13-14,41H2,2-7H3/t17-,18+,30?
• InChIKey: PWFNJXVPXOGCLP-YWFGESALSA-N
• XLogP: 7.60
• TPSA: 111.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.50
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 167152346) is 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(C3=C(C)C=CN(C)C3C(C)C)c3nc(-c4c(F)c(N)c(Cl)c(Cl)c4Cl)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is PWFNJXVPXOGCLP-YWFGESALSA-N. The full InChI is InChI=1S/C34H34Cl4FN7O2/c1-8-22(47)45-17(5)13-44(14-18(45)6)32-19-11-21(35)29(23-24(36)25(37)26(38)28(41)27(23)39)42-33(19)46(34(48)20(32)12-40)31-16(4)9-10-43(7)30(31)15(2)3/h8-11,15,17-18,30H,1,13-14,41H2,2-7H3/t17-,18+,30?.

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

7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 733.50 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-amino-2,3,4-trichloro-6-fluorophenyl)-6-chloro-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).