6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C31H27Cl3F2N6O3 — CID 166851357

About 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 166851357) has the molecular formula C31H27Cl3F2N6O3 and a molecular weight of 675.95 g/mol. Its IUPAC name is 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 166851357
• Molecular Formula: C31H27Cl3F2N6O3
• Molecular Weight: 675.95 g/mol
• Exact Mass: 674.12
• IUPAC Name: 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(O)c(F)c(Cl)c(Cl)c4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H27Cl3F2N6O3/c1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-23(35)21(33)22(34)24(36)29(20)44)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3/h5-7,12,14,25,38,44H,1,8-11H2,2-4H3
• InChIKey: AJFPIRXBXUGZFB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.95
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 166851357) is 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(O)c(F)c(Cl)c(Cl)c4F)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

The InChIKey is AJFPIRXBXUGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3F2N6O3/c1-5-19(43)40-8-10-41(11-9-40)28-16-12-18(32)26(20-23(35)21(33)22(34)24(36)29(20)44)39-30(16)42(31(45)17(28)13-37)27-15(4)6-7-38-25(27)14(2)3/h5-7,12,14,25,38,44H,1,8-11H2,2-4H3.

What are the key properties of 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?

6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 675.95 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3,4-dichloro-2,5-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166851357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).