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

C23H22F3N3O3 — CID 71222598

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-7-8-14)12-15-11-16(23(24,25)26)9-10-17(15)21-18-5-3-4-6-19(18)29(27-21)13-20(30)31/h3-6,9-11,14H,2,7-8,12-13H2,1H3,(H,30,31)
InChIKeyQSCQYNXQLOPYJJ-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.57
Rot. Bonds7

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

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid (PubChem CID 71222598) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid
PubChem CID71222598
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-7-8-14)12-15-11-16(23(24,25)26)9-10-17(15)21-18-5-3-4-6-19(18)29(27-21)13-20(30)31/h3-6,9-11,14H,2,7-8,12-13H2,1H3,(H,30,31)
InChIKeyQSCQYNXQLOPYJJ-UHFFFAOYSA-N
XLogP4.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.57
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]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid (CID 71222598) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The InChIKey is QSCQYNXQLOPYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-7-8-14)12-15-11-16(23(24,25)26)9-10-17(15)21-18-5-3-4-6-19(18)29(27-21)13-20(30)31/h3-6,9-11,14H,2,7-8,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.57, 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]indazol-1-yl]acetic acid is sourced from PubChem (CID 71222598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).