2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid

C22H18F3N3O4 — CID 11711963

IUPAC2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1COc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C22H18F3N3O4/c1-27-16(10-19(26-27)14-2-5-17(6-3-14)32-22(23,24)25)13-31-18-7-4-15-8-9-28(12-21(29)30)20(15)11-18/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyQRYXFAFHIGCPDG-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.60
Rot. Bonds7

About 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid

2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 11711963) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID11711963
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1COc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C22H18F3N3O4/c1-27-16(10-19(26-27)14-2-5-17(6-3-14)32-22(23,24)25)13-31-18-7-4-15-8-9-28(12-21(29)30)20(15)11-18/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyQRYXFAFHIGCPDG-UHFFFAOYSA-N
XLogP4.60
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-{5-[3-(7-propyl-1H-indol-6-yl)propoxy]indol-1-yl}ethanoic acid
CID 44405121
4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
CID 121447549
US10954193, Example 64
CID 117929494
4-(1-Phenylpyrazol-4-yl)-7-(2-pyrrolidin-1-ylethoxy)quinoline
CID 70691953
1-(1-Methylpyrazol-4-yl)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]indole
CID 173737390
2-[1-[4-(6-Cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
CID 121447329
2-{5-[1-(3,5-Bis-trifluoromethyl-phenyl)-5-methyl-1H-pyrazol-4-ylmethoxy]-indol-1-yl}-2-methyl-propionic acid
CID 10075525
2-[1-Methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid
CID 10412476
{6-[2-Methyl-6-(4-trifluoromethyl-phenyl)-pyridin-3-ylmethoxy]-indol-1-yl}-acetic acid
CID 11166570
2-[6-[[4-(Trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]methoxy]indol-1-yl]acetic acid
CID 11202726
{6-[6-(4-Trifluoromethoxy-phenyl)-4-trifluoromethyl-pyridin-3-ylmethoxy]-indol-1-yl}-acetic acid
CID 11214389
{6-[2-Methyl-6-(4-trifluoromethoxy-phenyl)-4-trifluoromethyl-pyridin-3-ylmethoxy]-indol-1-yl}-acetic acid
CID 11226238

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 11711963) is 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid is Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1COc1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is QRYXFAFHIGCPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-27-16(10-19(26-27)14-2-5-17(6-3-14)32-22(23,24)25)13-31-18-7-4-15-8-9-28(12-21(29)30)20(15)11-18/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 445.40 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11711963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).