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

C96H84Cl7F8N21O6 — CID 162182482

About bis(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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 162182482) has the molecular formula C96H84Cl7F8N21O6 and a molecular weight of 2028.02 g/mol. Its IUPAC name is bis(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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: 162182482
• Molecular Formula: C96H84Cl7F8N21O6
• Molecular Weight: 2028.02 g/mol
• Exact Mass: 2023.46
• IUPAC Name: bis(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(N)c(F)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(N)c(F)c(Cl)c(F)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(N)c(F)c(Cl)c(F)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H28Cl3F2N7O2.2C32H28Cl2F3N7O2/c1-6-20(45)43-10-9-42(13-16(43)5)30-17-11-19(33)28(21-22(34)24(36)23(35)25(37)26(21)39)41-31(17)44(32(46)18(30)12-38)29-15(4)7-8-40-27(29)14(2)3;2*1-6-20(45)43-10-9-42(13-16(43)5)30-17-11-19(33)28(21-23(35)24(36)22(34)25(37)26(21)39)41-31(17)44(32(46)18(30)12-38)29-15(4)7-8-40-27(29)14(2)3/h3*6-8,11,14,16H,1,9-10,13,39H2,2-5H3/t3*16-/m111/s1
• InChIKey: ZPFJWGCKYHXAQQ-PKHWRXNESA-N
• XLogP: 19.36
• 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	19.36
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-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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 162182482) is bis(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(N)c(F)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(N)c(F)c(Cl)c(F)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(N)c(F)c(Cl)c(F)c4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of bis(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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 ZPFJWGCKYHXAQQ-PKHWRXNESA-N. The full InChI is InChI=1S/C32H28Cl3F2N7O2.2C32H28Cl2F3N7O2/c1-6-20(45)43-10-9-42(13-16(43)5)30-17-11-19(33)28(21-22(34)24(36)23(35)25(37)26(21)39)41-31(17)44(32(46)18(30)12-38)29-15(4)7-8-40-27(29)14(2)3;2*1-6-20(45)43-10-9-42(13-16(43)5)30-17-11-19(33)28(21-23(35)24(36)22(34)25(37)26(21)39)41-31(17)44(32(46)18(30)12-38)29-15(4)7-8-40-27(29)14(2)3/h3*6-8,11,14,16H,1,9-10,13,39H2,2-5H3/t3*16-/m111/s1.

What are the key properties of bis(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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(7-(2-amino-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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 2028.02 g/mol, XLogP of 19.36, 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-4-chloro-3,5,6-trifluorophenyl)-6-chloro-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);7-(2-amino-4,6-dichloro-3,5-difluorophenyl)-6-chloro-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 162182482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).