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

C33H31Cl2F3N6O3 — CID 166851590

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

6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 166851590) has the molecular formula C33H31Cl2F3N6O3 and a molecular weight of 687.55 g/mol. Its IUPAC name is 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 166851590
• Molecular Formula: C33H31Cl2F3N6O3
• Molecular Weight: 687.55 g/mol
• Exact Mass: 686.18
• IUPAC Name: 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-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=CN(C)C3C(C)C)c3nc(-c4c(F)c(O)c(F)c(Cl)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H31Cl2F3N6O3/c1-7-21(45)43-11-10-42(14-17(43)5)30-18-12-20(34)27(22-24(36)23(35)26(38)31(46)25(22)37)40-32(18)44(33(47)19(30)13-39)29-16(4)8-9-41(6)28(29)15(2)3/h7-9,12,15,17,28,46H,1,10-11,14H2,2-6H3/t17-,28?/m1/s1
• InChIKey: TWQRQNBGMYBRPI-WPUOIDIFSA-N
• XLogP: 6.30
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.55
LogP ≤ 5	6.30
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-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 166851590) is 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-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 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-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=CN(C)C3C(C)C)c3nc(-c4c(F)c(O)c(F)c(Cl)c4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is TWQRQNBGMYBRPI-WPUOIDIFSA-N. The full InChI is InChI=1S/C33H31Cl2F3N6O3/c1-7-21(45)43-11-10-42(14-17(43)5)30-18-12-20(34)27(22-24(36)23(35)26(38)31(46)25(22)37)40-32(18)44(33(47)19(30)13-39)29-16(4)8-9-41(6)28(29)15(2)3/h7-9,12,15,17,28,46H,1,10-11,14H2,2-6H3/t17-,28?/m1/s1.

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

6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 687.55 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-chloro-2,4,6-trifluoro-5-hydroxyphenyl)-1-(1,4-dimethyl-2-propan-2-yl-2H-pyridin-3-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166851590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).