3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile

C24H19ClF3N6OP — CID 170445857

About 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile

3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile (PubChem CID 170445857) has the molecular formula C24H19ClF3N6OP and a molecular weight of 530.88 g/mol. Its IUPAC name is 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile
• PubChem CID: 170445857
• Molecular Formula: C24H19ClF3N6OP
• Molecular Weight: 530.88 g/mol
• Exact Mass: 530.10
• IUPAC Name: 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile
• SMILES: Cc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(N[C@H](C)c2cc(C#N)cc(F)c2F)c1Cl
• InChI: InChI=1S/C24H19ClF3N6OP/c1-11(15-5-13(8-29)6-16(26)20(15)28)33-23-19(25)12(2)32-18-7-17(27)21(34-22(18)23)14-9-30-24(31-10-14)36(3,4)35/h5-7,9-11H,1-4H3,(H,32,33)/t11-/m1/s1
• InChIKey: MFNPKQGCDBJSNS-LLVKDONJSA-N
• XLogP: 5.76
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.88
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile?

The IUPAC name of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile (CID 170445857) is 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile.

What is the SMILES notation for 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile?

The canonical SMILES for 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(N[C@H](C)c2cc(C#N)cc(F)c2F)c1Cl.

What is the InChIKey of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile?

The InChIKey is MFNPKQGCDBJSNS-LLVKDONJSA-N. The full InChI is InChI=1S/C24H19ClF3N6OP/c1-11(15-5-13(8-29)6-16(26)20(15)28)33-23-19(25)12(2)32-18-7-17(27)21(34-22(18)23)14-9-30-24(31-10-14)36(3,4)35/h5-7,9-11H,1-4H3,(H,32,33)/t11-/m1/s1.

What are the key properties of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile?

3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile has a molecular weight of 530.88 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile is sourced from PubChem (CID 170445857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).