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

C23H21ClF3N3O3 — CID 71223325

IUPAC2-[4-chloro-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)c2cccc(Cl)c12)C(=O)C1CC1
InChIInChI=1S/C23H21ClF3N3O3/c1-2-29(22(33)13-6-7-13)11-14-10-15(23(25,26)27)8-9-16(14)21-20-17(24)4-3-5-18(20)30(28-21)12-19(31)32/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,31,32)
InChIKeyMXCITYBBHNEEFF-UHFFFAOYSA-N
MW479.89 g/mol
LogP5.22
Rot. Bonds7

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

2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid (PubChem CID 71223325) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid
PubChem CID71223325
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name2-[4-chloro-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)c2cccc(Cl)c12)C(=O)C1CC1
InChIInChI=1S/C23H21ClF3N3O3/c1-2-29(22(33)13-6-7-13)11-14-10-15(23(25,26)27)8-9-16(14)21-20-17(24)4-3-5-18(20)30(28-21)12-19(31)32/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,31,32)
InChIKeyMXCITYBBHNEEFF-UHFFFAOYSA-N
XLogP5.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid (CID 71223325) is 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-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)c2cccc(Cl)c12)C(=O)C1CC1.
What is the InChIKey of 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The InChIKey is MXCITYBBHNEEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-2-29(22(33)13-6-7-13)11-14-10-15(23(25,26)27)8-9-16(14)21-20-17(24)4-3-5-18(20)30(28-21)12-19(31)32/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,31,32).
What are the key properties of 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid has a molecular weight of 479.89 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid is sourced from PubChem (CID 71223325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).