bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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

C93H78Cl7F8N21O6 — CID 159071500

About bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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 159071500) has the molecular formula C93H78Cl7F8N21O6 and a molecular weight of 1985.94 g/mol. Its IUPAC name is bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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: 159071500
• Molecular Formula: C93H78Cl7F8N21O6
• Molecular Weight: 1985.94 g/mol
• Exact Mass: 1981.41
• IUPAC Name: bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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(F)c(N)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(F)c(N)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(F)c(N)c(F)c(F)c4Cl)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H26Cl3F2N7O2.2C31H26Cl2F3N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)24(36)25(38)23(20)35)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3;2*1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)23(35)24(36)25(38)22(20)34)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h3*5-7,12,14H,1,8-11,38H2,2-4H3
• InChIKey: JZRYUDUXRBTYFV-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 363.42 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	1985.94
LogP ≤ 5	18.19
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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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 159071500) is bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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(F)c(N)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(F)c(N)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(F)c(N)c(F)c(F)c4Cl)c(Cl)cc23)CC1.

What is the InChIKey of bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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 JZRYUDUXRBTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl3F2N7O2.2C31H26Cl2F3N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)24(36)25(38)23(20)35)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3;2*1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)23(35)24(36)25(38)22(20)34)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h3*5-7,12,14H,1,8-11,38H2,2-4H3.

What are the key properties of bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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 1985.94 g/mol, XLogP of 18.19, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-(5-amino-2-chloro-3,4,6-trifluorophenyl)-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-(5-amino-2,3-dichloro-4,6-difluorophenyl)-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 159071500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).