(7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H25FN6O2S — CID 136772318

About (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136772318) has the molecular formula C27H25FN6O2S and a molecular weight of 516.60 g/mol. Its IUPAC name is (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136772318
• Molecular Formula: C27H25FN6O2S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.17
• IUPAC Name: (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
• InChI: InChI=1S/C27H25FN6O2S/c1-3-36-21-12-10-18(11-13-21)24-23(25(35)31-20-8-6-14-29-15-20)17(2)30-26-32-27(33-34(24)26)37-16-19-7-4-5-9-22(19)28/h4-15,24H,3,16H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m1/s1
• InChIKey: UHHVJUYFZSZDCO-XMMPIXPASA-N
• XLogP: 5.43
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136772318) is (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.

What is the InChIKey of (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is UHHVJUYFZSZDCO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25FN6O2S/c1-3-36-21-12-10-18(11-13-21)24-23(25(35)31-20-8-6-14-29-15-20)17(2)30-26-32-27(33-34(24)26)37-16-19-7-4-5-9-22(19)28/h4-15,24H,3,16H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m1/s1.

What are the key properties of (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136772318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).