bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C96H84Cl7F8N21O6 — CID 157194324

About bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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 157194324) has the molecular formula C96H84Cl7F8N21O6 and a molecular weight of 2028.02 g/mol. Its IUPAC name is bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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: 157194324
• Molecular Formula: C96H84Cl7F8N21O6
• Molecular Weight: 2028.02 g/mol
• Exact Mass: 2023.46
• IUPAC Name: bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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(C)c(Cl)c(F)c(Cl)c4N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)c(Cl)c(F)c(Cl)c4N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)CC1
• InChI: InChI=1S/2C32H29Cl3FN7O2.C32H26ClF6N7O2/c2*1-6-21(44)41-9-11-42(12-10-41)30-18-13-20(33)28(22-17(5)23(34)25(36)24(35)26(22)38)40-31(18)43(32(45)19(30)14-37)29-16(4)7-8-39-27(29)15(2)3;1-5-19(47)44-8-10-45(11-9-44)29-16-12-18(33)27(20-22(34)21(32(37,38)39)23(35)24(36)25(20)41)43-30(16)46(31(48)17(29)13-40)28-15(4)6-7-42-26(28)14(2)3/h2*6-8,13,15H,1,9-12,38H2,2-5H3;5-7,12,14H,1,8-11,41H2,2-4H3
• InChIKey: AQBIYIGLIHQQIB-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 363.42 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	2028.02
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 157194324) is bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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(C)c(Cl)c(F)c(Cl)c4N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)c(Cl)c(F)c(Cl)c4N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(C(F)(F)F)c4F)c(Cl)cc23)CC1.

What is the InChIKey of bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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 AQBIYIGLIHQQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H29Cl3FN7O2.C32H26ClF6N7O2/c2*1-6-21(44)41-9-11-42(12-10-41)30-18-13-20(33)28(22-17(5)23(34)25(36)24(35)26(22)38)40-31(18)43(32(45)19(30)14-37)29-16(4)7-8-39-27(29)15(2)3;1-5-19(47)44-8-10-45(11-9-44)29-16-12-18(33)27(20-22(34)21(32(37,38)39)23(35)24(36)25(20)41)43-30(16)46(31(48)17(29)13-40)28-15(4)6-7-42-26(28)14(2)3/h2*6-8,13,15H,1,9-12,38H2,2-5H3;5-7,12,14H,1,8-11,41H2,2-4H3.

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

bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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 2028.02 g/mol, XLogP of 19.41, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-(2-amino-3,5-dichloro-4-fluoro-6-methylphenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile);7-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-6-chloro-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 157194324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).