methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C26H21F3N6O4 — CID 118556336

About methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 118556336) has the molecular formula C26H21F3N6O4 and a molecular weight of 538.49 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 118556336
• Molecular Formula: C26H21F3N6O4
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.16
• IUPAC Name: methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C(=O)NC1CC1
• InChI: InChI=1S/C26H21F3N6O4/c1-13-20(23(37)39-2)21(18-9-6-14(12-30)10-19(18)22(36)31-16-7-8-16)35-24(32-33-25(35)38)34(13)17-5-3-4-15(11-17)26(27,28)29/h3-6,9-11,16,21H,7-8H2,1-2H3,(H,31,36)(H,33,38)
• InChIKey: VNKFEEKFFOGEML-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 118556336) is methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C(=O)NC1CC1.

What is the InChIKey of methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is VNKFEEKFFOGEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O4/c1-13-20(23(37)39-2)21(18-9-6-14(12-30)10-19(18)22(36)31-16-7-8-16)35-24(32-33-25(35)38)34(13)17-5-3-4-15(11-17)26(27,28)29/h3-6,9-11,16,21H,7-8H2,1-2H3,(H,31,36)(H,33,38).

What are the key properties of methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 538.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 118556336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).