N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide

C17H15F3N4O2 — CID 171497675

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide
SMILESC[C@H](NC(=O)CN1Cc2c(ccnc2F)NC1=O)c1ccc(F)cc1F
InChIInChI=1S/C17H15F3N4O2/c1-9(11-3-2-10(18)6-13(11)19)22-15(25)8-24-7-12-14(23-17(24)26)4-5-21-16(12)20/h2-6,9H,7-8H2,1H3,(H,22,25)(H,23,26)/t9-/m0/s1
InChIKeyBKVHAFBGHXSXEW-VIFPVBQESA-N
MW364.33 g/mol
LogP2.72
Rot. Bonds4

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide (PubChem CID 171497675) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide
PubChem CID171497675
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide
SMILESC[C@H](NC(=O)CN1Cc2c(ccnc2F)NC1=O)c1ccc(F)cc1F
InChIInChI=1S/C17H15F3N4O2/c1-9(11-3-2-10(18)6-13(11)19)22-15(25)8-24-7-12-14(23-17(24)26)4-5-21-16(12)20/h2-6,9H,7-8H2,1H3,(H,22,25)(H,23,26)/t9-/m0/s1
InChIKeyBKVHAFBGHXSXEW-VIFPVBQESA-N
XLogP2.72
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-ethoxy-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide
CID 171496972
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide;2-methylpropane
CID 171497640
2-(5-bromo-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 176748887
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497142
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-5-methyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 171496957
2-(6-bromo-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 171496880
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 171497120
N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497300
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]acetamide
CID 171497423
2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide
CID 176748858
N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497028
2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide
CID 171497525

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide (CID 171497675) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide is C[C@H](NC(=O)CN1Cc2c(ccnc2F)NC1=O)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is BKVHAFBGHXSXEW-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-9(11-3-2-10(18)6-13(11)19)22-15(25)8-24-7-12-14(23-17(24)26)4-5-21-16(12)20/h2-6,9H,7-8H2,1H3,(H,22,25)(H,23,26)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 364.33 g/mol, XLogP of 2.72, 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-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 171497675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).