2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid

C23H21F4N3O3 — CID 71222559

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1
InChIInChI=1S/C23H21F4N3O3/c1-2-29(22(33)13-3-4-13)11-14-9-15(23(25,26)27)5-7-17(14)21-18-10-16(24)6-8-19(18)30(28-21)12-20(31)32/h5-10,13H,2-4,11-12H2,1H3,(H,31,32)
InChIKeyIFZLETSCLIHPJZ-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid (PubChem CID 71222559) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid
PubChem CID71222559
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1
InChIInChI=1S/C23H21F4N3O3/c1-2-29(22(33)13-3-4-13)11-14-9-15(23(25,26)27)5-7-17(14)21-18-10-16(24)6-8-19(18)30(28-21)12-20(31)32/h5-10,13H,2-4,11-12H2,1H3,(H,31,32)
InChIKeyIFZLETSCLIHPJZ-UHFFFAOYSA-N
XLogP4.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid (CID 71222559) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid?
The InChIKey is IFZLETSCLIHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-2-29(22(33)13-3-4-13)11-14-9-15(23(25,26)27)5-7-17(14)21-18-10-16(24)6-8-19(18)30(28-21)12-20(31)32/h5-10,13H,2-4,11-12H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid has a molecular weight of 463.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindazol-1-yl]acetic acid is sourced from PubChem (CID 71222559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).