4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C27H27FN4O4S — CID 135791632

About 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135791632) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 135791632
• Molecular Formula: C27H27FN4O4S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.17
• IUPAC Name: 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C27H27FN4O4S/c1-16-22(25(35)36-20-8-3-2-4-9-20)23(17-11-13-18(14-12-17)24(33)34)32-26(29-16)30-27(31-32)37-15-19-7-5-6-10-21(19)28/h5-7,10-14,20,23H,2-4,8-9,15H2,1H3,(H,33,34)(H,29,30,31)
• InChIKey: MYUPTWPYGHOMIC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The IUPAC name of 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135791632) is 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3F)nc2N1.

What is the InChIKey of 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The InChIKey is MYUPTWPYGHOMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-16-22(25(35)36-20-8-3-2-4-9-20)23(17-11-13-18(14-12-17)24(33)34)32-26(29-16)30-27(31-32)37-15-19-7-5-6-10-21(19)28/h5-7,10-14,20,23H,2-4,8-9,15H2,1H3,(H,33,34)(H,29,30,31).

What are the key properties of 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135791632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).