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

C19H13F3N6O2 — CID 20869467

IUPACN-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F3N6O2/c20-12-5-6-15(14(22)7-12)24-16(29)9-27-10-23-18-17(19(27)30)25-26-28(18)8-11-3-1-2-4-13(11)21/h1-7,10H,8-9H2,(H,24,29)
InChIKeyLAQKFEFIUSEVLM-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.09
Rot. Bonds5

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

N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869467) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869467
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC NameN-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F3N6O2/c20-12-5-6-15(14(22)7-12)24-16(29)9-27-10-23-18-17(19(27)30)25-26-28(18)8-11-3-1-2-4-13(11)21/h1-7,10H,8-9H2,(H,24,29)
InChIKeyLAQKFEFIUSEVLM-UHFFFAOYSA-N
XLogP2.09
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-fluorophenyl)acetamide
CID 7111072
N-(3-chlorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869465
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869601
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-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030066
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869486
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030121
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-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241894
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869467) is N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is LAQKFEFIUSEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c20-12-5-6-15(14(22)7-12)24-16(29)9-27-10-23-18-17(19(27)30)25-26-28(18)8-11-3-1-2-4-13(11)21/h1-7,10H,8-9H2,(H,24,29).
What are the key properties of N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 414.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).