3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile

C24H18ClF4N6P — CID 170619263

About 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile

3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile (PubChem CID 170619263) has the molecular formula C24H18ClF4N6P and a molecular weight of 532.87 g/mol. Its IUPAC name is 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile
• PubChem CID: 170619263
• Molecular Formula: C24H18ClF4N6P
• Molecular Weight: 532.87 g/mol
• Exact Mass: 532.10
• IUPAC Name: 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile
• SMILES: Cc1nc2cc(F)c(-c3cnc(P(C)C)nc3)nc2c(NC(c2cc(C#N)ccc2F)C(F)F)c1Cl
• InChI: InChI=1S/C24H18ClF4N6P/c1-11-18(25)22(35-20(23(28)29)14-6-12(8-30)4-5-15(14)26)21-17(33-11)7-16(27)19(34-21)13-9-31-24(32-10-13)36(2)3/h4-7,9-10,20,23H,1-3H3,(H,33,35)
• InChIKey: ZNTDXLJSAOKOKW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile (CID 170619263) is 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(P(C)C)nc3)nc2c(NC(c2cc(C#N)ccc2F)C(F)F)c1Cl.

What is the InChIKey of 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile?

The InChIKey is ZNTDXLJSAOKOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N6P/c1-11-18(25)22(35-20(23(28)29)14-6-12(8-30)4-5-15(14)26)21-17(33-11)7-16(27)19(34-21)13-9-31-24(32-10-13)36(2)3/h4-7,9-10,20,23H,1-3H3,(H,33,35).

What are the key properties of 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile?

3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile has a molecular weight of 532.87 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 170619263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).