2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide

C20H15F3N6O2 — CID 45030271

IUPAC2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide
SMILESCc1cc(F)ccc1NC(=O)Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C20H15F3N6O2/c1-11-4-13(21)2-3-16(11)25-17(30)9-28-10-24-19-18(20(28)31)26-27-29(19)8-12-5-14(22)7-15(23)6-12/h2-7,10H,8-9H2,1H3,(H,25,30)
InChIKeyJXERWEMGWJGTCR-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.40
Rot. Bonds5

About 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide

2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide (PubChem CID 45030271) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide
PubChem CID45030271
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide
SMILESCc1cc(F)ccc1NC(=O)Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C20H15F3N6O2/c1-11-4-13(21)2-3-16(11)25-17(30)9-28-10-24-19-18(20(28)31)26-27-29(19)8-12-5-14(22)7-15(23)6-12/h2-7,10H,8-9H2,1H3,(H,25,30)
InChIKeyJXERWEMGWJGTCR-UHFFFAOYSA-N
XLogP2.40
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030090
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51047497
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030361
N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
2-[3-[(3-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 45030209
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869467
N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51047501
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030151

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide (CID 45030271) is 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide is Cc1cc(F)ccc1NC(=O)Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide?
The InChIKey is JXERWEMGWJGTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-11-4-13(21)2-3-16(11)25-17(30)9-28-10-24-19-18(20(28)31)26-27-29(19)8-12-5-14(22)7-15(23)6-12/h2-7,10H,8-9H2,1H3,(H,25,30).
What are the key properties of 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide?
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide has a molecular weight of 428.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 45030271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).