bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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

C99H90Cl12F3N21O6 — CID 157478319

About bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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

bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 157478319) has the molecular formula C99H90Cl12F3N21O6 and a molecular weight of 2152.38 g/mol. Its IUPAC name is bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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: bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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: 157478319
• Molecular Formula: C99H90Cl12F3N21O6
• Molecular Weight: 2152.38 g/mol
• Exact Mass: 2145.36
• IUPAC Name: bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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(Cl)c(N)c(Cl)c(F)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(Cl)c(Cl)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(Cl)c(Cl)c(N)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/3C33H30Cl4FN7O2/c2*1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)27(40)25(37)24(36)26(22)38)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)26(38)25(37)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/h3*7-10,14,16-17H,1,12-13,40H2,2-6H3/t3*16-,17+
• InChIKey: BVVZLZWBTQKQBF-BVFSDNAFSA-N
• XLogP: 23.09
• 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	2152.38
LogP ≤ 5	23.09
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-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 157478319) is bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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(Cl)c(N)c(Cl)c(F)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(Cl)c(Cl)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(Cl)c(Cl)c(N)c4Cl)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 BVVZLZWBTQKQBF-BVFSDNAFSA-N. The full InChI is InChI=1S/3C33H30Cl4FN7O2/c2*1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)27(40)25(37)24(36)26(22)38)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)26(38)25(37)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/h3*7-10,14,16-17H,1,12-13,40H2,2-6H3/t3*16-,17+.

What are the key properties of bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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?

bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 2152.38 g/mol, XLogP of 23.09, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-(3-amino-2,4,5-trichloro-6-fluorophenyl)-6-chloro-4-[(3R,5S)-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-2,4,6-trichloro-5-fluorophenyl)-6-chloro-4-[(3R,5S)-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 157478319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).