2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid

C23H25F3N4O3 — CID 24770892

IUPAC2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C23H25F3N4O3/c1-22(2,20(31)32)10-9-14-11-16(23(24,25)26)8-7-15(14)12-27-21(33)29-18-5-4-6-19-17(18)13-28-30(19)3/h4-8,11,13H,9-10,12H2,1-3H3,(H,31,32)(H2,27,29,33)
InChIKeyFQIXRWXFEANRFD-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.96
Rot. Bonds7

About 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid

2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 24770892) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID24770892
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C23H25F3N4O3/c1-22(2,20(31)32)10-9-14-11-16(23(24,25)26)8-7-15(14)12-27-21(33)29-18-5-4-6-19-17(18)13-28-30(19)3/h4-8,11,13H,9-10,12H2,1-3H3,(H,31,32)(H2,27,29,33)
InChIKeyFQIXRWXFEANRFD-UHFFFAOYSA-N
XLogP4.96
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Related Compounds

Abt-116
CID 46890602
3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647514
1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1H-indazol-4-yl)urea
CID 46890601
1-(1H-indazol-4-yl)-3-(2-(3-methoxypropyl)-4-(trifluoromethyl)benzyl)urea
CID 46890559
1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-ethyl-1H-indazol-4-yl)urea
CID 46890636
1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-isopropyl-1H-indazol-4-yl)urea
CID 46890637
2-[7-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-methylindazol-5-yl]acetic acid
CID 118715118
2-[4-[4-[1-(Phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid
CID 58064451
methyl 4-[({[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino}carbonyl)amino]-1H-indazole-1-carboxylate
CID 11316051
Methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate
CID 24770890
1-[[2-(4-Hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
CID 24770891
1-(1-Methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea
CID 24770944

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid (CID 24770892) is 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid is Cn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C(=O)O)cccc21.
What is the InChIKey of 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is FQIXRWXFEANRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-22(2,20(31)32)10-9-14-11-16(23(24,25)26)8-7-15(14)12-27-21(33)29-18-5-4-6-19-17(18)13-28-30(19)3/h4-8,11,13H,9-10,12H2,1-3H3,(H,31,32)(H2,27,29,33).
What are the key properties of 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid?
2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 462.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 24770892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).