1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C29H31F3N4O4S — CID 137412759

About 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 137412759) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 137412759
• Molecular Formula: C29H31F3N4O4S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(S(C)=O)CC2)ccc1OCC1=C(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)CCC1
• InChI: InChI=1S/C29H31F3N4O4S/c1-18-15-20(19-11-13-35(14-12-19)41(2)39)9-10-25(18)40-17-21-5-3-6-22(21)24-7-4-8-26(34-24)36-27(29(30,31)32)23(16-33-36)28(37)38/h4,7-10,15-16,19H,3,5-6,11-14,17H2,1-2H3,(H,37,38)
• InChIKey: AVWMWIUREFLREB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 137412759) is 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(S(C)=O)CC2)ccc1OCC1=C(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)CCC1.

What is the InChIKey of 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is AVWMWIUREFLREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-18-15-20(19-11-13-35(14-12-19)41(2)39)9-10-25(18)40-17-21-5-3-6-22(21)24-7-4-8-26(34-24)36-27(29(30,31)32)23(16-33-36)28(37)38/h4,7-10,15-16,19H,3,5-6,11-14,17H2,1-2H3,(H,37,38).

What are the key properties of 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 588.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 137412759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).