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

C33H32Cl3F2N7O2 — CID 166851648

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

7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 166851648) has the molecular formula C33H32Cl3F2N7O2 and a molecular weight of 703.02 g/mol. Its IUPAC name is 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 166851648
• Molecular Formula: C33H32Cl3F2N7O2
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.17
• IUPAC Name: 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(N)c(Cl)c(F)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H32Cl3F2N7O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)25(37)26(38)24(36)27(22)40)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3/h7-10,14,16-17,28,41H,1,12-13,40H2,2-6H3/t16-,17+,28?
• InChIKey: IWWIYGQXPUVZBS-FSEFWFAMSA-N
• XLogP: 6.74
• TPSA: 120.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 166851648) is 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(N)c(Cl)c(F)c(F)c4Cl)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is IWWIYGQXPUVZBS-FSEFWFAMSA-N. The full InChI is InChI=1S/C33H32Cl3F2N7O2/c1-7-21(46)44-16(5)12-43(13-17(44)6)31-18-10-20(34)29(22-23(35)25(37)26(38)24(36)27(22)40)42-32(18)45(33(47)19(31)11-39)30-15(4)8-9-41-28(30)14(2)3/h7-10,14,16-17,28,41H,1,12-13,40H2,2-6H3/t16-,17+,28?.

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

7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 703.02 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,6-dichloro-4,5-difluorophenyl)-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166851648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).