(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide

C24H21F3N4O2 — CID 171496953

About (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide (PubChem CID 171496953) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide
• PubChem CID: 171496953
• Molecular Formula: C24H21F3N4O2
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.16
• IUPAC Name: (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2nc(F)ccc2NC1=O)c1ccc(F)cc1F
• InChI: InChI=1S/C24H21F3N4O2/c1-14(17-8-7-16(25)12-18(17)26)28-23(32)21(11-15-5-3-2-4-6-15)31-13-20-19(30-24(31)33)9-10-22(27)29-20/h2-10,12,14,21H,11,13H2,1H3,(H,28,32)(H,30,33)/t14-,21-/m0/s1
• InChIKey: PDHREUHCPGTLND-QKKBWIMNSA-N
• XLogP: 4.34
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide (CID 171496953) is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2nc(F)ccc2NC1=O)c1ccc(F)cc1F.

What is the InChIKey of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide?

The InChIKey is PDHREUHCPGTLND-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-14(17-8-7-16(25)12-18(17)26)28-23(32)21(11-15-5-3-2-4-6-15)31-13-20-19(30-24(31)33)9-10-22(27)29-20/h2-10,12,14,21H,11,13H2,1H3,(H,28,32)(H,30,33)/t14-,21-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide?

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide has a molecular weight of 454.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 171496953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).