(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H19ClFN5O3 — CID 136717041

IUPAC(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(F)cc2)c(OC)cc1Cl
InChIInChI=1S/C21H19ClFN5O3/c1-11-18(20(29)27-15-9-16(30-2)14(22)8-17(15)31-3)19(12-4-6-13(23)7-5-12)28-21(26-11)24-10-25-28/h4-10,19H,1-3H3,(H,27,29)(H,24,25,26)/t19-/m1/s1
InChIKeyJZYFOKXVYLGQHR-LJQANCHMSA-N
MW443.87 g/mol
LogP4.02
Rot. Bonds5

About (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136717041) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136717041
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(F)cc2)c(OC)cc1Cl
InChIInChI=1S/C21H19ClFN5O3/c1-11-18(20(29)27-15-9-16(30-2)14(22)8-17(15)31-3)19(12-4-6-13(23)7-5-12)28-21(26-11)24-10-25-28/h4-10,19H,1-3H3,(H,27,29)(H,24,25,26)/t19-/m1/s1
InChIKeyJZYFOKXVYLGQHR-LJQANCHMSA-N
XLogP4.02
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712949
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2971725
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800065
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800038
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578873
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800183
N-(4-chloro-2,5-dimethoxyphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578807
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800181
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137156643
N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155811313
N-(2-methoxy-5-methylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656619
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 1093538

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136717041) is (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(F)cc2)c(OC)cc1Cl.
What is the InChIKey of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JZYFOKXVYLGQHR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c1-11-18(20(29)27-15-9-16(30-2)14(22)8-17(15)31-3)19(12-4-6-13(23)7-5-12)28-21(26-11)24-10-25-28/h4-10,19H,1-3H3,(H,27,29)(H,24,25,26)/t19-/m1/s1.
What are the key properties of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 443.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136717041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).