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

C21H20FN5O3 — CID 2034750

IUPAC(7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2F)c1
InChIInChI=1S/C21H20FN5O3/c1-12-18(20(28)26-16-10-13(29-2)8-9-17(16)30-3)19(14-6-4-5-7-15(14)22)27-21(25-12)23-11-24-27/h4-11,19H,1-3H3,(H,26,28)(H,23,24,25)/t19-/m1/s1
InChIKeyJYQLYZOXTGVTPW-LJQANCHMSA-N
MW409.42 g/mol
LogP3.36
Rot. Bonds5

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

(7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2034750) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2034750
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name(7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2F)c1
InChIInChI=1S/C21H20FN5O3/c1-12-18(20(28)26-16-10-13(29-2)8-9-17(16)30-3)19(14-6-4-5-7-15(14)22)27-21(25-12)23-11-24-27/h4-11,19H,1-3H3,(H,26,28)(H,23,24,25)/t19-/m1/s1
InChIKeyJYQLYZOXTGVTPW-LJQANCHMSA-N
XLogP3.36
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2034750) is (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2F)c1.
What is the InChIKey of (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JYQLYZOXTGVTPW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-18(20(28)26-16-10-13(29-2)8-9-17(16)30-3)19(14-6-4-5-7-15(14)22)27-21(25-12)23-11-24-27/h4-11,19H,1-3H3,(H,26,28)(H,23,24,25)/t19-/m1/s1.
What are the key properties of (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2034750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).