6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C24H27F3N4O2 — CID 67042183

IUPAC6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3=CC(C(C)(C)C)N(C(=O)O)CC3)cc2c1
InChIInChI=1S/C24H27F3N4O2/c1-5-31-19(13-20(29-31)24(25,26)27)15-6-7-17-16(10-15)11-18(28-17)14-8-9-30(22(32)33)21(12-14)23(2,3)4/h6-7,10-13,21,28H,5,8-9H2,1-4H3,(H,32,33)
InChIKeyNYCHUIIWOHVMJD-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.25
Rot. Bonds3

About 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67042183) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67042183
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3=CC(C(C)(C)C)N(C(=O)O)CC3)cc2c1
InChIInChI=1S/C24H27F3N4O2/c1-5-31-19(13-20(29-31)24(25,26)27)15-6-7-17-16(10-15)11-18(28-17)14-8-9-30(22(32)33)21(12-14)23(2,3)4/h6-7,10-13,21,28H,5,8-9H2,1-4H3,(H,32,33)
InChIKeyNYCHUIIWOHVMJD-UHFFFAOYSA-N
XLogP6.25
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67042183) is 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3=CC(C(C)(C)C)N(C(=O)O)CC3)cc2c1.
What is the InChIKey of 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is NYCHUIIWOHVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-5-31-19(13-20(29-31)24(25,26)27)15-6-7-17-16(10-15)11-18(28-17)14-8-9-30(22(32)33)21(12-14)23(2,3)4/h6-7,10-13,21,28H,5,8-9H2,1-4H3,(H,32,33).
What are the key properties of 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).