5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C28H34F3N3O6S — CID 59665155

About 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 59665155) has the molecular formula C28H34F3N3O6S and a molecular weight of 597.66 g/mol. Its IUPAC name is 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
• PubChem CID: 59665155
• Molecular Formula: C28H34F3N3O6S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.21
• IUPAC Name: 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
• SMILES: CC1CCC(C(=O)N(c2ccc(Oc3ncc(CNS(=O)(=O)C4CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C28H34F3N3O6S/c1-16(2)34(26(35)19-6-4-17(3)5-7-19)24-11-8-20(13-22(24)27(36)37)40-25-23(28(29,30)31)12-18(14-32-25)15-33-41(38,39)21-9-10-21/h8,11-14,16-17,19,21,33H,4-7,9-10,15H2,1-3H3,(H,36,37)
• InChIKey: QLAGBUCQJHRRRM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?

The IUPAC name of 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 59665155) is 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

What is the SMILES notation for 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?

The canonical SMILES for 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(CNS(=O)(=O)C4CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?

The InChIKey is QLAGBUCQJHRRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O6S/c1-16(2)34(26(35)19-6-4-17(3)5-7-19)24-11-8-20(13-22(24)27(36)37)40-25-23(28(29,30)31)12-18(14-32-25)15-33-41(38,39)21-9-10-21/h8,11-14,16-17,19,21,33H,4-7,9-10,15H2,1-3H3,(H,36,37).

What are the key properties of 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?

5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 597.66 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(cyclopropylsulfonylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 59665155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).