4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid

C32H31FN4O4 — CID 54761417

IUPAC4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(F)cc5)nc4c3)CCC2)cc1
InChIInChI=1S/C32H31FN4O4/c33-23-10-14-25(15-11-23)37-28(20-5-2-1-3-6-20)26-16-9-22(19-27(26)36-37)29(38)35-32(17-4-18-32)31(41)34-24-12-7-21(8-13-24)30(39)40/h7-16,19-20H,1-6,17-18H2,(H,34,41)(H,35,38)(H,39,40)
InChIKeyDZSMDTXVYJXJMC-UHFFFAOYSA-N
MW554.62 g/mol
LogP6.20
Rot. Bonds7

About 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid

4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid (PubChem CID 54761417) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
PubChem CID54761417
Molecular FormulaC32H31FN4O4
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC Name4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(F)cc5)nc4c3)CCC2)cc1
InChIInChI=1S/C32H31FN4O4/c33-23-10-14-25(15-11-23)37-28(20-5-2-1-3-6-20)26-16-9-22(19-27(26)36-37)29(38)35-32(17-4-18-32)31(41)34-24-12-7-21(8-13-24)30(39)40/h7-16,19-20H,1-6,17-18H2,(H,34,41)(H,35,38)(H,39,40)
InChIKeyDZSMDTXVYJXJMC-UHFFFAOYSA-N
XLogP6.20
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-{[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbonylamino}Benzoic Acid
CID 22479878
4-[(4-Benzoyl-1,5-diphenylpyrazole-3-carbonyl)amino]benzoic acid
CID 45267028
4-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-diphenylpyrazole-3-carbonyl]amino]benzoic acid
CID 45267879
3-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172438908
3-[[2-[(3-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172442059
4-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172458649
4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172459261
4-[2-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172464828
4-(7-Oxo-3,4,6-triphenylpyrazolo[3,4-d]pyridazin-2-yl)benzoic acid
CID 76319523
4-[6-(4-Carboxyphenyl)-7-oxo-3,4-diphenylpyrazolo[3,4-d]pyridazin-2-yl]benzoic acid
CID 76333961
4-Fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
CID 22260654
6-Fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid
CID 22260854

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid (CID 54761417) is 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(F)cc5)nc4c3)CCC2)cc1.
What is the InChIKey of 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
The InChIKey is DZSMDTXVYJXJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4/c33-23-10-14-25(15-11-23)37-28(20-5-2-1-3-6-20)26-16-9-22(19-27(26)36-37)29(38)35-32(17-4-18-32)31(41)34-24-12-7-21(8-13-24)30(39)40/h7-16,19-20H,1-6,17-18H2,(H,34,41)(H,35,38)(H,39,40).
What are the key properties of 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 554.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 54761417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).