3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C27H25F2N4OP — CID 170619347

About 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 170619347) has the molecular formula C27H25F2N4OP and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• PubChem CID: 170619347
• Molecular Formula: C27H25F2N4OP
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• SMILES: Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)cc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1C
• InChI: InChI=1S/C27H25F2N4OP/c1-15-16(2)31-24-13-23(29)26(19-7-9-20(10-8-19)35(4,5)34)33-27(24)25(15)32-17(3)21-12-18(14-30)6-11-22(21)28/h6-13,17H,1-5H3,(H,31,32)/t17-/m1/s1
• InChIKey: TXHQAFZNESKGPL-QGZVFWFLSA-N
• XLogP: 6.48
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 170619347) is 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)cc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1C.

What is the InChIKey of 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The InChIKey is TXHQAFZNESKGPL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25F2N4OP/c1-15-16(2)31-24-13-23(29)26(19-7-9-20(10-8-19)35(4,5)34)33-27(24)25(15)32-17(3)21-12-18(14-30)6-11-22(21)28/h6-13,17H,1-5H3,(H,31,32)/t17-/m1/s1.

What are the key properties of 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 490.49 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[6-(4-dimethylphosphorylphenyl)-7-fluoro-2,3-dimethyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 170619347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).