1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one

C24H23F5N4O3 — CID 162597807

About 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one

1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one (PubChem CID 162597807) has the molecular formula C24H23F5N4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one
• PubChem CID: 162597807
• Molecular Formula: C24H23F5N4O3
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.17
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one
• SMILES: CC[C@@H](NC(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(C)C3=O)ccc2c1=O)C(F)(F)F
• InChI: InChI=1S/C24H23F5N4O3/c1-3-18(24(27,28)29)30-22(35)15-11-33(17-6-4-13(25)10-16(17)26)21-14(20(15)34)5-7-19(31-21)32-9-8-12(2)23(32)36/h4-7,10-12,18,22,30,35H,3,8-9H2,1-2H3/t12?,18-,22?/m1/s1
• InChIKey: MJVWTLMHLUPSHH-IUXXYYELSA-N
• XLogP: 3.96
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one (CID 162597807) is 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one is CC[C@@H](NC(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(C)C3=O)ccc2c1=O)C(F)(F)F.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one?

The InChIKey is MJVWTLMHLUPSHH-IUXXYYELSA-N. The full InChI is InChI=1S/C24H23F5N4O3/c1-3-18(24(27,28)29)30-22(35)15-11-33(17-6-4-13(25)10-16(17)26)21-14(20(15)34)5-7-19(31-21)32-9-8-12(2)23(32)36/h4-7,10-12,18,22,30,35H,3,8-9H2,1-2H3/t12?,18-,22?/m1/s1.

What are the key properties of 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one?

1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one has a molecular weight of 510.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[hydroxy-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]-7-(3-methyl-2-oxopyrrolidin-1-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 162597807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).