7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile

C99H90Cl7F8N21O6 — CID 158052285

About 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile

7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 158052285) has the molecular formula C99H90Cl7F8N21O6 and a molecular weight of 2070.10 g/mol. Its IUPAC name is 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 158052285
• Molecular Formula: C99H90Cl7F8N21O6
• Molecular Weight: 2070.10 g/mol
• Exact Mass: 2065.51
• IUPAC Name: 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(Cl)c(F)c(N)c4Cl)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(F)c(F)c(N)c4Cl)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(Cl)c4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H30Cl3F2N7O2.2C33H30Cl2F3N7O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)27(40)26(38)24(36)25(22)37)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3;1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-24(36)23(35)25(37)26(38)27(22)40)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3;1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)27(40)26(38)25(37)24(22)36)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3/h3*7-10,14,16-17H,1,12-13,40H2,2-6H3/t3*16-,17+
• InChIKey: FJPWWVHYGKGWCN-BVFSDNAFSA-N
• XLogP: 20.52
• TPSA: 363.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.10
LogP ≤ 5	20.52
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 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 158052285) is 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(Cl)c(F)c(N)c4Cl)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(F)c(F)c(N)c4Cl)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(Cl)c4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The InChIKey is FJPWWVHYGKGWCN-BVFSDNAFSA-N. The full InChI is InChI=1S/C33H30Cl3F2N7O2.2C33H30Cl2F3N7O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)27(40)26(38)24(36)25(22)37)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3;1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-24(36)23(35)25(37)26(38)27(22)40)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3;1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)27(40)26(38)25(37)24(22)36)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3/h3*7-10,14,16-17H,1,12-13,40H2,2-6H3/t3*16-,17+.

What are the key properties of 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 2070.10 g/mol, XLogP of 20.52, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-5-chloro-3,4,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2-chloro-4,5,6-trifluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile;7-(3-amino-2,5-dichloro-4,6-difluorophenyl)-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 158052285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).