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

C96H81Cl6F9N18O9 — CID 161302793

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

bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 161302793) has the molecular formula C96H81Cl6F9N18O9 and a molecular weight of 2014.52 g/mol. Its IUPAC name is bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 161302793
• Molecular Formula: C96H81Cl6F9N18O9
• Molecular Weight: 2014.52 g/mol
• Exact Mass: 2010.44
• IUPAC Name: bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(F)c4Cl)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(F)c4Cl)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/3C32H27Cl2F3N6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-23(35)22(34)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3;2*1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)23(35)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h3*6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t3*16-/m111/s1
• InChIKey: VHVNXLBOEZOFNX-PKHWRXNESA-N
• XLogP: 19.21
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.52
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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 bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 161302793) is bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(F)c4Cl)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(F)c4Cl)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is VHVNXLBOEZOFNX-PKHWRXNESA-N. The full InChI is InChI=1S/3C32H27Cl2F3N6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-23(35)22(34)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3;2*1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)23(35)24(36)25(37)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h3*6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t3*16-/m111/s1.

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

bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 2014.52 g/mol, XLogP of 19.21, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-chloro-7-(2-chloro-3,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(3-chloro-2,4,5-trifluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 161302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).