2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H46FN3O7S — CID 135206589

About 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206589) has the molecular formula C37H46FN3O7S and a molecular weight of 695.85 g/mol. Its IUPAC name is 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206589
• Molecular Formula: C37H46FN3O7S
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.30
• IUPAC Name: 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C(=O)NS(=O)(=O)C2CC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H46FN3O7S/c1-23-29(33(35(43)44)48-36(2,3)4)32(41-20-18-37(5,6)19-21-41)30(31(39-23)34(42)40-49(45,46)28-15-16-28)25-9-13-27(14-10-25)47-22-17-24-7-11-26(38)12-8-24/h7-14,28,33H,15-22H2,1-6H3,(H,40,42)(H,43,44)
• InChIKey: QPCYVMTZYTYOGV-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206589) is 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C(=O)NS(=O)(=O)C2CC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is QPCYVMTZYTYOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN3O7S/c1-23-29(33(35(43)44)48-36(2,3)4)32(41-20-18-37(5,6)19-21-41)30(31(39-23)34(42)40-49(45,46)28-15-16-28)25-9-13-27(14-10-25)47-22-17-24-7-11-26(38)12-8-24/h7-14,28,33H,15-22H2,1-6H3,(H,40,42)(H,43,44).

What are the key properties of 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 695.85 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopropylsulfonylcarbamoyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).