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

C25H21ClF2N5OP — CID 170447903

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

3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 170447903) has the molecular formula C25H21ClF2N5OP and a molecular weight of 511.90 g/mol. Its IUPAC name is 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
• PubChem CID: 170447903
• Molecular Formula: C25H21ClF2N5OP
• Molecular Weight: 511.90 g/mol
• Exact Mass: 511.11
• IUPAC Name: 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
• SMILES: CC[P@](C)(=O)c1ccc(-c2nc3c(NCc4cc(C#N)ccc4F)c(Cl)c(C)nc3cc2F)cn1
• InChI: InChI=1S/C25H21ClF2N5OP/c1-4-35(3,34)21-8-6-16(12-30-21)23-19(28)10-20-24(33-23)25(22(26)14(2)32-20)31-13-17-9-15(11-29)5-7-18(17)27/h5-10,12H,4,13H2,1-3H3,(H,31,32)/t35-/m0/s1
• InChIKey: VJAMDFAYSZMZRH-DHUJRADRSA-N
• XLogP: 6.05
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.90
LogP ≤ 5	6.05
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-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile (CID 170447903) is 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile.

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

The canonical SMILES for 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile is CC[P@](C)(=O)c1ccc(-c2nc3c(NCc4cc(C#N)ccc4F)c(Cl)c(C)nc3cc2F)cn1.

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

The InChIKey is VJAMDFAYSZMZRH-DHUJRADRSA-N. The full InChI is InChI=1S/C25H21ClF2N5OP/c1-4-35(3,34)21-8-6-16(12-30-21)23-19(28)10-20-24(33-23)25(22(26)14(2)32-20)31-13-17-9-15(11-29)5-7-18(17)27/h5-10,12H,4,13H2,1-3H3,(H,31,32)/t35-/m0/s1.

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

3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 511.90 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 170447903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).