2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H19F4N3O2 — CID 66550741

IUPAC2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4ccc(C(F)(F)F)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C23H19F4N3O2/c1-12-18(10-22(31)32)13(2)30(29-12)11-16-4-3-14(7-19(16)24)20-8-15-5-6-17(23(25,26)27)9-21(15)28-20/h3-9,28H,10-11H2,1-2H3,(H,31,32)
InChIKeyCVEZWGPUMKBEEW-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.48
Rot. Bonds5

About 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 66550741) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID66550741
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4ccc(C(F)(F)F)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C23H19F4N3O2/c1-12-18(10-22(31)32)13(2)30(29-12)11-16-4-3-14(7-19(16)24)20-8-15-5-6-17(23(25,26)27)9-21(15)28-20/h3-9,28H,10-11H2,1-2H3,(H,31,32)
InChIKeyCVEZWGPUMKBEEW-UHFFFAOYSA-N
XLogP5.48
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 66550741) is 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3cc4ccc(C(F)(F)F)cc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is CVEZWGPUMKBEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-12-18(10-22(31)32)13(2)30(29-12)11-16-4-3-14(7-19(16)24)20-8-15-5-6-17(23(25,26)27)9-21(15)28-20/h3-9,28H,10-11H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 445.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66550741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).