7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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

C66H60Cl4F6N14O4 — CID 163860944

About 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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-5-chloro-2,4,6-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-(5-amino-2-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 (PubChem CID 163860944) has the molecular formula C66H60Cl4F6N14O4 and a molecular weight of 1369.10 g/mol. Its IUPAC name is 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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.

Molecular Properties

• Compound Name: 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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
• PubChem CID: 163860944
• Molecular Formula: C66H60Cl4F6N14O4
• Molecular Weight: 1369.10 g/mol
• Exact Mass: 1366.36
• IUPAC Name: 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)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(N)c(F)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/2C33H30Cl2F3N7O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-24(36)23(35)26(38)27(40)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(22-23(35)25(37)26(38)27(40)24(22)36)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3/h2*7-10,14,16-17H,1,12-13,40H2,2-6H3/t2*16-,17+
• InChIKey: PCLNWVWMSATXRM-CNGQEUITSA-N
• XLogP: 13.34
• TPSA: 242.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.10
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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?

The IUPAC name of 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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 (CID 163860944) is 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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.

What is the SMILES notation for 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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?

The canonical SMILES for 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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 is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(Cl)c4F)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(N)c(F)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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?

The InChIKey is PCLNWVWMSATXRM-CNGQEUITSA-N. The full InChI is InChI=1S/2C33H30Cl2F3N7O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-24(36)23(35)26(38)27(40)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(22-23(35)25(37)26(38)27(40)24(22)36)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3/h2*7-10,14,16-17H,1,12-13,40H2,2-6H3/t2*16-,17+.

What are the key properties of 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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-5-chloro-2,4,6-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-(5-amino-2-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 has a molecular weight of 1369.10 g/mol, XLogP of 13.34, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-5-chloro-2,4,6-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-(5-amino-2-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 is sourced from PubChem (CID 163860944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).