4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid

C31H32F3N5O5S — CID 118628419

About 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid

4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 118628419) has the molecular formula C31H32F3N5O5S and a molecular weight of 643.69 g/mol. Its IUPAC name is 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
• PubChem CID: 118628419
• Molecular Formula: C31H32F3N5O5S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.21
• IUPAC Name: 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3sc(C)cc3COc3ccc(C4CCN(C(=O)O)CC4)c(CC)n3)n2)c1C(F)(F)F
• InChI: InChI=1S/C31H32F3N5O5S/c1-4-23-21(19-11-13-38(14-12-19)30(41)42)9-10-26(37-23)44-17-20-15-18(3)45-27(20)24-7-6-8-25(36-24)39-28(31(32,33)34)22(16-35-39)29(40)43-5-2/h6-10,15-16,19H,4-5,11-14,17H2,1-3H3,(H,41,42)
• InChIKey: ZPXDIVSVFAZURI-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid (CID 118628419) is 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(-c3sc(C)cc3COc3ccc(C4CCN(C(=O)O)CC4)c(CC)n3)n2)c1C(F)(F)F.

What is the InChIKey of 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid?

The InChIKey is ZPXDIVSVFAZURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O5S/c1-4-23-21(19-11-13-38(14-12-19)30(41)42)9-10-26(37-23)44-17-20-15-18(3)45-27(20)24-7-6-8-25(36-24)39-28(31(32,33)34)22(16-35-39)29(40)43-5-2/h6-10,15-16,19H,4-5,11-14,17H2,1-3H3,(H,41,42).

What are the key properties of 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid?

4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 643.69 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118628419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).