4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid

C20H21F3N4O2 — CID 67043220

IUPAC4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCN(C(=O)O)CC3)cc2c1
InChIInChI=1S/C20H21F3N4O2/c1-2-27-17(11-18(25-27)20(21,22)23)13-3-4-15-14(9-13)10-16(24-15)12-5-7-26(8-6-12)19(28)29/h3-4,9-12,24H,2,5-8H2,1H3,(H,28,29)
InChIKeyABLYRDBWRICXSJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.93
Rot. Bonds3

About 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid

4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67043220) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid
PubChem CID67043220
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCN(C(=O)O)CC3)cc2c1
InChIInChI=1S/C20H21F3N4O2/c1-2-27-17(11-18(25-27)20(21,22)23)13-3-4-15-14(9-13)10-16(24-15)12-5-7-26(8-6-12)19(28)29/h3-4,9-12,24H,2,5-8H2,1H3,(H,28,29)
InChIKeyABLYRDBWRICXSJ-UHFFFAOYSA-N
XLogP4.93
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid (CID 67043220) is 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid is CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCN(C(=O)O)CC3)cc2c1.
What is the InChIKey of 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is ABLYRDBWRICXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-2-27-17(11-18(25-27)20(21,22)23)13-3-4-15-14(9-13)10-16(24-15)12-5-7-26(8-6-12)19(28)29/h3-4,9-12,24H,2,5-8H2,1H3,(H,28,29).
What are the key properties of 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid?
4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).