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

C20H13F2N7O2 — CID 51047501

IUPACN-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESN#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c1
InChIInChI=1S/C20H13F2N7O2/c21-14-4-13(5-15(22)7-14)9-29-19-18(26-27-29)20(31)28(11-24-19)10-17(30)25-16-3-1-2-12(6-16)8-23/h1-7,11H,9-10H2,(H,25,30)
InChIKeyYXTKAXNNOYOTHY-UHFFFAOYSA-N
MW421.37 g/mol
LogP1.82
Rot. Bonds5

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

N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 51047501) has the molecular formula C20H13F2N7O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID51047501
Molecular FormulaC20H13F2N7O2
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC NameN-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESN#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c1
InChIInChI=1S/C20H13F2N7O2/c21-14-4-13(5-15(22)7-14)9-29-19-18(26-27-29)20(31)28(11-24-19)10-17(30)25-16-3-1-2-12(6-16)8-23/h1-7,11H,9-10H2,(H,25,30)
InChIKeyYXTKAXNNOYOTHY-UHFFFAOYSA-N
XLogP1.82
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51047497
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 45030386
N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 45030271
N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030361
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338
N-(3-chlorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869465
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 20869514
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869428

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 51047501) is N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is N#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is YXTKAXNNOYOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O2/c21-14-4-13(5-15(22)7-14)9-29-19-18(26-27-29)20(31)28(11-24-19)10-17(30)25-16-3-1-2-12(6-16)8-23/h1-7,11H,9-10H2,(H,25,30).
What are the key properties of N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 421.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 51047501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).