2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid

C25H21F6N3O3 — CID 10075525

IUPAC2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid
SMILESCc1c(COc2ccc3c(ccn3C(C)(C)C(=O)O)c2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6N3O3/c1-14-16(12-32-34(14)19-10-17(24(26,27)28)9-18(11-19)25(29,30)31)13-37-20-4-5-21-15(8-20)6-7-33(21)23(2,3)22(35)36/h4-12H,13H2,1-3H3,(H,35,36)
InChIKeyZLJFLCAWUGUAQG-UHFFFAOYSA-N
MW525.45 g/mol
LogP6.57
Rot. Bonds6

About 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid

2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid (PubChem CID 10075525) has the molecular formula C25H21F6N3O3 and a molecular weight of 525.45 g/mol. Its IUPAC name is 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid
PubChem CID10075525
Molecular FormulaC25H21F6N3O3
Molecular Weight525.45 g/mol
Exact Mass525.15
IUPAC Name2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid
SMILESCc1c(COc2ccc3c(ccn3C(C)(C)C(=O)O)c2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6N3O3/c1-14-16(12-32-34(14)19-10-17(24(26,27)28)9-18(11-19)25(29,30)31)13-37-20-4-5-21-15(8-20)6-7-33(21)23(2,3)22(35)36/h4-12H,13H2,1-3H3,(H,35,36)
InChIKeyZLJFLCAWUGUAQG-UHFFFAOYSA-N
XLogP6.57
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid (CID 10075525) is 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid is Cc1c(COc2ccc3c(ccn3C(C)(C)C(=O)O)c2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid?
The InChIKey is ZLJFLCAWUGUAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O3/c1-14-16(12-32-34(14)19-10-17(24(26,27)28)9-18(11-19)25(29,30)31)13-37-20-4-5-21-15(8-20)6-7-33(21)23(2,3)22(35)36/h4-12H,13H2,1-3H3,(H,35,36).
What are the key properties of 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid?
2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid has a molecular weight of 525.45 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]methoxy]indol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 10075525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).