3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid

C24H21FN4O3 — CID 66917155

IUPAC3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
SMILESCCN(C(=O)NCc1ccccc1)c1nn(-c2ccc(F)cc2)c2cccc(C(=O)O)c12
InChIInChI=1S/C24H21FN4O3/c1-2-28(24(32)26-15-16-7-4-3-5-8-16)22-21-19(23(30)31)9-6-10-20(21)29(27-22)18-13-11-17(25)12-14-18/h3-14H,2,15H2,1H3,(H,26,32)(H,30,31)
InChIKeyIUNQYCCGFCAIOA-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.60
Rot. Bonds6

About 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid

3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid (PubChem CID 66917155) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
PubChem CID66917155
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
SMILESCCN(C(=O)NCc1ccccc1)c1nn(-c2ccc(F)cc2)c2cccc(C(=O)O)c12
InChIInChI=1S/C24H21FN4O3/c1-2-28(24(32)26-15-16-7-4-3-5-8-16)22-21-19(23(30)31)9-6-10-20(21)29(27-22)18-13-11-17(25)12-14-18/h3-14H,2,15H2,1H3,(H,26,32)(H,30,31)
InChIKeyIUNQYCCGFCAIOA-UHFFFAOYSA-N
XLogP4.60
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
CID 25175326
ABT-869 acid metabolite A-849529
CID 49830673
3-(1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzoic acid
CID 45267493
3-({[1-(4-Fluoro-phenyl)-1H-indazole-4-carbonyl]-amino}-methyl)-benzoic acid
CID 58138764
4-[[6-(3-Fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)indazol-2-yl]methyl]benzoic acid
CID 168269210
3-[[6-(3-Fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)indazol-2-yl]methyl]benzoic acid
CID 168291768
2-{[3-(4-fluorophenyl)-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 10045746
3-amino-N-[3-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
CID 25175156
4-[[[1-(4-Fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoic acid
CID 58138899
3-[Benzylcarbamoyl(methyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66917040
Tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate
CID 67000684
3-[3-Tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylic acid
CID 67271408

Frequently Asked Questions

What is the IUPAC name of 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
The IUPAC name of 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid (CID 66917155) is 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid.
What is the SMILES notation for 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
The canonical SMILES for 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid is CCN(C(=O)NCc1ccccc1)c1nn(-c2ccc(F)cc2)c2cccc(C(=O)O)c12.
What is the InChIKey of 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
The InChIKey is IUNQYCCGFCAIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-2-28(24(32)26-15-16-7-4-3-5-8-16)22-21-19(23(30)31)9-6-10-20(21)29(27-22)18-13-11-17(25)12-14-18/h3-14H,2,15H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid has a molecular weight of 432.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid is sourced from PubChem (CID 66917155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).