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

C23H20ClF4N3O3 — CID 71222519

IUPAC2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)c(F)c12)C(=O)C1CC1
InChIInChI=1S/C23H20ClF4N3O3/c1-2-30(22(34)12-3-4-12)10-13-9-14(23(26,27)28)5-6-15(13)21-19-17(8-7-16(24)20(19)25)31(29-21)11-18(32)33/h5-9,12H,2-4,10-11H2,1H3,(H,32,33)
InChIKeyCUPMQTQEACOERL-UHFFFAOYSA-N
MW497.88 g/mol
LogP5.36
Rot. Bonds7

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

2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid (PubChem CID 71222519) has the molecular formula C23H20ClF4N3O3 and a molecular weight of 497.88 g/mol. Its IUPAC name is 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid
PubChem CID71222519
Molecular FormulaC23H20ClF4N3O3
Molecular Weight497.88 g/mol
Exact Mass497.11
IUPAC Name2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)c(F)c12)C(=O)C1CC1
InChIInChI=1S/C23H20ClF4N3O3/c1-2-30(22(34)12-3-4-12)10-13-9-14(23(26,27)28)5-6-15(13)21-19-17(8-7-16(24)20(19)25)31(29-21)11-18(32)33/h5-9,12H,2-4,10-11H2,1H3,(H,32,33)
InChIKeyCUPMQTQEACOERL-UHFFFAOYSA-N
XLogP5.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid (CID 71222519) is 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)c(F)c12)C(=O)C1CC1.
What is the InChIKey of 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid?
The InChIKey is CUPMQTQEACOERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3O3/c1-2-30(22(34)12-3-4-12)10-13-9-14(23(26,27)28)5-6-15(13)21-19-17(8-7-16(24)20(19)25)31(29-21)11-18(32)33/h5-9,12H,2-4,10-11H2,1H3,(H,32,33).
What are the key properties of 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid?
2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid has a molecular weight of 497.88 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluoroindazol-1-yl]acetic acid is sourced from PubChem (CID 71222519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).