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

C24H21F3N4O3 — CID 71223491

IUPAC2-[4-cyano-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(C#N)c12)C(=O)C1CC1
InChIInChI=1S/C24H21F3N4O3/c1-2-30(23(34)14-6-7-14)12-16-10-17(24(25,26)27)8-9-18(16)22-21-15(11-28)4-3-5-19(21)31(29-22)13-20(32)33/h3-5,8-10,14H,2,6-7,12-13H2,1H3,(H,32,33)
InChIKeyPTRUMEZBFVMBQS-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.44
Rot. Bonds7

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

2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid (PubChem CID 71223491) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid
PubChem CID71223491
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name2-[4-cyano-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(C#N)c12)C(=O)C1CC1
InChIInChI=1S/C24H21F3N4O3/c1-2-30(23(34)14-6-7-14)12-16-10-17(24(25,26)27)8-9-18(16)22-21-15(11-28)4-3-5-19(21)31(29-22)13-20(32)33/h3-5,8-10,14H,2,6-7,12-13H2,1H3,(H,32,33)
InChIKeyPTRUMEZBFVMBQS-UHFFFAOYSA-N
XLogP4.44
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid (CID 71223491) is 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-cyano-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(C#N)c12)C(=O)C1CC1.
What is the InChIKey of 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
The InChIKey is PTRUMEZBFVMBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-2-30(23(34)14-6-7-14)12-16-10-17(24(25,26)27)8-9-18(16)22-21-15(11-28)4-3-5-19(21)31(29-22)13-20(32)33/h3-5,8-10,14H,2,6-7,12-13H2,1H3,(H,32,33).
What are the key properties of 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid?
2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid has a molecular weight of 470.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]acetic acid is sourced from PubChem (CID 71223491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).