2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid

C23H19F4N3O2 — CID 71226106

IUPAC2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C23H19F4N3O2/c1-13-10-28-29(2)21(13)8-14-7-15(23(25,26)27)3-5-17(14)19-11-30(12-22(31)32)20-6-4-16(24)9-18(19)20/h3-7,9-11H,8,12H2,1-2H3,(H,31,32)
InChIKeyJLUPAVHBKDOPMU-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.18
Rot. Bonds5

About 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 71226106) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID71226106
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C23H19F4N3O2/c1-13-10-28-29(2)21(13)8-14-7-15(23(25,26)27)3-5-17(14)19-11-30(12-22(31)32)20-6-4-16(24)9-18(19)20/h3-7,9-11H,8,12H2,1-2H3,(H,31,32)
InChIKeyJLUPAVHBKDOPMU-UHFFFAOYSA-N
XLogP5.18
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (CID 71226106) is 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is Cc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12.
What is the InChIKey of 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is JLUPAVHBKDOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-13-10-28-29(2)21(13)8-14-7-15(23(25,26)27)3-5-17(14)19-11-30(12-22(31)32)20-6-4-16(24)9-18(19)20/h3-7,9-11H,8,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 445.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 71226106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).