2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid

C32H35F3N4O4S — CID 90872651

About 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid

2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 90872651) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
• PubChem CID: 90872651
• Molecular Formula: C32H35F3N4O4S
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.23
• IUPAC Name: 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
• SMILES: CCC1=CC(C2CCN(S(C)=O)CC2)=CCC=C1COc1ccccc1-c1cccc(N2N=CC(C(=O)O)C2C(F)(F)F)n1
• InChI: InChI=1S/C32H35F3N4O4S/c1-3-21-18-23(22-14-16-38(17-15-22)44(2)42)8-6-9-24(21)20-43-28-12-5-4-10-25(28)27-11-7-13-29(37-27)39-30(32(33,34)35)26(19-36-39)31(40)41/h4-5,7-13,18-19,22,26,30H,3,6,14-17,20H2,1-2H3,(H,40,41)
• InChIKey: SLVNWDSNQQOUJE-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?

The IUPAC name of 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid (CID 90872651) is 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid is CCC1=CC(C2CCN(S(C)=O)CC2)=CCC=C1COc1ccccc1-c1cccc(N2N=CC(C(=O)O)C2C(F)(F)F)n1.

What is the InChIKey of 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?

The InChIKey is SLVNWDSNQQOUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4S/c1-3-21-18-23(22-14-16-38(17-15-22)44(2)42)8-6-9-24(21)20-43-28-12-5-4-10-25(28)27-11-7-13-29(37-27)39-30(32(33,34)35)26(19-36-39)31(40)41/h4-5,7-13,18-19,22,26,30H,3,6,14-17,20H2,1-2H3,(H,40,41).

What are the key properties of 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid?

2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 628.72 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 90872651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).