6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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

C33H32Cl3FN8O2 — CID 166581507

About 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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

6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 166581507) has the molecular formula C33H32Cl3FN8O2 and a molecular weight of 698.03 g/mol. Its IUPAC name is 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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: 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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: 166581507
• Molecular Formula: C33H32Cl3FN8O2
• Molecular Weight: 698.03 g/mol
• Exact Mass: 696.17
• IUPAC Name: 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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(N)c(N)c(Cl)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H32Cl3FN8O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)25(37)24(36)27(40)26(22)39)42-32(18)45(33(47)19(31)11-38)30-15(4)8-9-41-28(30)14(2)3/h7-10,14,16-17H,1,12-13,39-40H2,2-6H3/t16-,17+
• InChIKey: NBUQEANPZZJSGS-CALCHBBNSA-N
• XLogP: 6.63
• TPSA: 147.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.03
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 166581507) is 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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(N)c(N)c(Cl)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 NBUQEANPZZJSGS-CALCHBBNSA-N. The full InChI is InChI=1S/C33H32Cl3FN8O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)25(37)24(36)27(40)26(22)39)42-32(18)45(33(47)19(31)11-38)30-15(4)8-9-41-28(30)14(2)3/h7-10,14,16-17H,1,12-13,39-40H2,2-6H3/t16-,17+.

What are the key properties of 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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?

6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 698.03 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2,3-diamino-4,6-dichloro-5-fluorophenyl)-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 166581507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).