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

C18H21F3N4O2 — CID 171496946

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

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen (PubChem CID 171496946) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen
• PubChem CID: 171496946
• Molecular Formula: C18H21F3N4O2
• Molecular Weight: 382.39 g/mol
• Exact Mass: 382.16
• IUPAC Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen
• SMILES: CC(C(=O)N[C@@H](C)c1ccc(F)cc1F)N1Cc2nc(F)ccc2NC1=O.[H][H].[H][H]
• InChI: InChI=1S/C18H17F3N4O2.2H2/c1-9(12-4-3-11(19)7-13(12)20)22-17(26)10(2)25-8-15-14(24-18(25)27)5-6-16(21)23-15;;/h3-7,9-10H,8H2,1-2H3,(H,22,26)(H,24,27);2*1H/t9-,10?;;/m0../s1
• InChIKey: DRNYLRXKICNAPQ-NSBDLEMJSA-N
• XLogP: 3.60
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.39
LogP ≤ 5	3.60
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 N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen?

The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen (CID 171496946) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen.

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

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

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

The InChIKey is DRNYLRXKICNAPQ-NSBDLEMJSA-N. The full InChI is InChI=1S/C18H17F3N4O2.2H2/c1-9(12-4-3-11(19)7-13(12)20)22-17(26)10(2)25-8-15-14(24-18(25)27)5-6-16(21)23-15;;/h3-7,9-10H,8H2,1-2H3,(H,22,26)(H,24,27);2*1H/t9-,10?;;/m0../s1.

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

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen has a molecular weight of 382.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen is sourced from PubChem (CID 171496946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).