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

C93H75Cl9F6N18O9 — CID 158996148

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

bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 158996148) has the molecular formula C93H75Cl9F6N18O9 and a molecular weight of 2021.80 g/mol. Its IUPAC name is bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 158996148
• Molecular Formula: C93H75Cl9F6N18O9
• Molecular Weight: 2021.80 g/mol
• Exact Mass: 2016.31
• IUPAC Name: bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-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(Cl)c(F)c(F)c4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4Cl)c(Cl)cc23)CC1
• InChI: InChI=1S/3C31H25Cl3F2N6O3/c1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-21(33)23(35)24(36)22(34)29(20)44)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3;2*1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-21(33)22(34)23(35)24(36)29(20)44)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3/h3*5-7,12,14,44H,1,8-11H2,2-4H3
• InChIKey: JQTMCSXFNVSVTI-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.80
LogP ≤ 5	19.59
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-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 158996148) is bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-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(Cl)c(F)c(F)c4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4Cl)c(Cl)cc23)CC1.

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

The InChIKey is JQTMCSXFNVSVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H25Cl3F2N6O3/c1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-21(33)23(35)24(36)22(34)29(20)44)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3;2*1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-21(33)22(34)23(35)24(36)29(20)44)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3/h3*5-7,12,14,44H,1,8-11H2,2-4H3.

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

bis(6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 2021.80 g/mol, XLogP of 19.59, 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-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);6-chloro-7-(2,5-dichloro-3,4-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 158996148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).