methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C29H23F3N6O5S — CID 71293458

About methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 71293458) has the molecular formula C29H23F3N6O5S and a molecular weight of 624.60 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 71293458
• Molecular Formula: C29H23F3N6O5S
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.14
• IUPAC Name: methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(S(C)(=O)=O)cn3)c(=O)n2C1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H23F3N6O5S/c1-17-24(26(39)43-2)25(19-9-7-18(14-33)8-10-19)38-27(37(17)22-6-4-5-20(13-22)29(30,31)32)35-36(28(38)40)16-21-11-12-23(15-34-21)44(3,41)42/h4-13,15,25H,16H2,1-3H3
• InChIKey: ITKCPROZEKAVOT-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 140.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 71293458) is methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(S(C)(=O)=O)cn3)c(=O)n2C1c1ccc(C#N)cc1.

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

The InChIKey is ITKCPROZEKAVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O5S/c1-17-24(26(39)43-2)25(19-9-7-18(14-33)8-10-19)38-27(37(17)22-6-4-5-20(13-22)29(30,31)32)35-36(28(38)40)16-21-11-12-23(15-34-21)44(3,41)42/h4-13,15,25H,16H2,1-3H3.

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

methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 624.60 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71293458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).