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

C24H24F3N3O3 — CID 71222574

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C)c12)C(=O)C1CC1
InChIInChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-7-8-15)12-16-11-17(24(25,26)27)9-10-18(16)22-21-14(2)5-4-6-19(21)30(28-22)13-20(31)32/h4-6,9-11,15H,3,7-8,12-13H2,1-2H3,(H,31,32)
InChIKeyNTGOEBHAFRELKM-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.87
Rot. Bonds7

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

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid (PubChem CID 71222574) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid
PubChem CID71222574
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C)c12)C(=O)C1CC1
InChIInChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-7-8-15)12-16-11-17(24(25,26)27)9-10-18(16)22-21-14(2)5-4-6-19(21)30(28-22)13-20(31)32/h4-6,9-11,15H,3,7-8,12-13H2,1-2H3,(H,31,32)
InChIKeyNTGOEBHAFRELKM-UHFFFAOYSA-N
XLogP4.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.87
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]-4-methylindazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid (CID 71222574) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C)c12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid?
The InChIKey is NTGOEBHAFRELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-7-8-15)12-16-11-17(24(25,26)27)9-10-18(16)22-21-14(2)5-4-6-19(21)30(28-22)13-20(31)32/h4-6,9-11,15H,3,7-8,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]acetic acid has a molecular weight of 459.47 g/mol, XLogP of 4.87, 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]-4-methylindazol-1-yl]acetic acid is sourced from PubChem (CID 71222574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).