(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

C21H19ClFN5O — CID 136842813

IUPAC(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
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2c(F)cccc2Cl)n2ncnc2N1
InChIInChI=1S/C21H19ClFN5O/c1-11-7-8-16(12(2)9-11)27-20(29)17-13(3)26-21-24-10-25-28(21)19(17)18-14(22)5-4-6-15(18)23/h4-10,19H,1-3H3,(H,27,29)(H,24,25,26)/t19-/m1/s1
InChIKeyQIJHMESSIGAHHT-LJQANCHMSA-N
MW411.87 g/mol
LogP4.62
Rot. Bonds3

About (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

(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 (PubChem CID 136842813) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136842813
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name(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
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2c(F)cccc2Cl)n2ncnc2N1
InChIInChI=1S/C21H19ClFN5O/c1-11-7-8-16(12(2)9-11)27-20(29)17-13(3)26-21-24-10-25-28(21)19(17)18-14(22)5-4-6-15(18)23/h4-10,19H,1-3H3,(H,27,29)(H,24,25,26)/t19-/m1/s1
InChIKeyQIJHMESSIGAHHT-LJQANCHMSA-N
XLogP4.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135642884
(7R)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136701384
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
N-(2,4-dimethylphenyl)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633269
7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825550
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1179967
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619474
N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135642873
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
methyl 4-[(7S)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135619449
(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
N-(2-chlorophenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656641

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2c(F)cccc2Cl)n2ncnc2N1.
What is the InChIKey of (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?
The InChIKey is QIJHMESSIGAHHT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-11-7-8-16(12(2)9-11)27-20(29)17-13(3)26-21-24-10-25-28(21)19(17)18-14(22)5-4-6-15(18)23/h4-10,19H,1-3H3,(H,27,29)(H,24,25,26)/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.87 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136842813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).