7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H20ClF2N5O2 — CID 135656880

IUPAC7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cc(Cl)ccc2OC(F)F)n2ncnc2N1
InChIInChI=1S/C22H20ClF2N5O2/c1-11-4-6-16(12(2)8-11)29-20(31)18-13(3)28-22-26-10-27-30(22)19(18)15-9-14(23)5-7-17(15)32-21(24)25/h4-10,19,21H,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyJZBGKCYGKGBUNZ-UHFFFAOYSA-N
MW459.88 g/mol
LogP5.08
Rot. Bonds5

About 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656880) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135656880
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC Name7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cc(Cl)ccc2OC(F)F)n2ncnc2N1
InChIInChI=1S/C22H20ClF2N5O2/c1-11-4-6-16(12(2)8-11)29-20(31)18-13(3)28-22-26-10-27-30(22)19(18)15-9-14(23)5-7-17(15)32-21(24)25/h4-10,19,21H,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyJZBGKCYGKGBUNZ-UHFFFAOYSA-N
XLogP5.08
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135482452
N-(2,4-dimethylphenyl)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3239419
ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842847
(7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828413
(7R)-7-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842813
7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656917
(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912840
7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826122
N-(2,4-dimethylphenyl)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825951
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712910
(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824443
(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878254

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656880) is 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cc(Cl)ccc2OC(F)F)n2ncnc2N1.
What is the InChIKey of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JZBGKCYGKGBUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c1-11-4-6-16(12(2)8-11)29-20(31)18-13(3)28-22-26-10-27-30(22)19(18)15-9-14(23)5-7-17(15)32-21(24)25/h4-10,19,21H,1-3H3,(H,29,31)(H,26,27,28).
What are the key properties of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 459.88 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).