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

C34H33Cl2F3N6O3 — CID 166851459

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

6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 166851459) has the molecular formula C34H33Cl2F3N6O3 and a molecular weight of 701.58 g/mol. Its IUPAC name is 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 166851459
• Molecular Formula: C34H33Cl2F3N6O3
• Molecular Weight: 701.58 g/mol
• Exact Mass: 700.19
• IUPAC Name: 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-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(O)c(F)c(F)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C34H33Cl2F3N6O3/c1-8-22(46)44-17(5)13-43(14-18(44)6)31-19-11-21(35)28(23-24(36)25(37)26(38)27(39)32(23)47)41-33(19)45(34(48)20(31)12-40)30-16(4)9-10-42(7)29(30)15(2)3/h8-11,15,17-18,29,47H,1,13-14H2,2-7H3/t17-,18+,29?
• InChIKey: BSVPYOULUBLCQR-QPCXQWPTSA-N
• XLogP: 6.69
• TPSA: 105.70 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	701.58
LogP ≤ 5	6.69
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-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 166851459) is 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-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(O)c(F)c(F)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is BSVPYOULUBLCQR-QPCXQWPTSA-N. The full InChI is InChI=1S/C34H33Cl2F3N6O3/c1-8-22(46)44-17(5)13-43(14-18(44)6)31-19-11-21(35)28(23-24(36)25(37)26(38)27(39)32(23)47)41-33(19)45(34(48)20(31)12-40)30-16(4)9-10-42(7)29(30)15(2)3/h8-11,15,17-18,29,47H,1,13-14H2,2-7H3/t17-,18+,29?.

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

6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 701.58 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166851459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).