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

C96H81Cl10F5N18O9 — CID 164950653

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

bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 164950653) has the molecular formula C96H81Cl10F5N18O9 and a molecular weight of 2080.34 g/mol. Its IUPAC name is bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 164950653
• Molecular Formula: C96H81Cl10F5N18O9
• Molecular Weight: 2080.34 g/mol
• Exact Mass: 2074.32
• IUPAC Name: bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(O)c(Cl)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(F)c(O)c(Cl)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(F)c(O)c(Cl)c(F)c4Cl)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H27Cl4FN6O3.2C32H27Cl3F2N6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)25(37)24(36)30(45)23(21)35)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)25(37)23(35)30(45)24(21)36)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: AMHGQFAVFFNZDR-PKHWRXNESA-N
• XLogP: 21.27
• 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	2080.34
LogP ≤ 5	21.27
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-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile (CID 164950653) is bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile.

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

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

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

The InChIKey is AMHGQFAVFFNZDR-PKHWRXNESA-N. The full InChI is InChI=1S/C32H27Cl4FN6O3.2C32H27Cl3F2N6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-22(34)25(37)24(36)30(45)23(21)35)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)25(37)23(35)30(45)24(21)36)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-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile?

bis(6-chloro-7-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 2080.34 g/mol, XLogP of 21.27, 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-(2,4-dichloro-3,6-difluoro-5-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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(2,4,6-trichloro-3-fluoro-5-hydroxyphenyl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 164950653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).