2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid

C27H24FN3O2 — CID 175800037

IUPAC2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3F)c12
InChIInChI=1S/C27H24FN3O2/c28-23-15-18(17-7-2-1-3-8-17)13-14-21(23)22-11-6-12-24-25(22)26(31-30-24)29-16-19-9-4-5-10-20(19)27(32)33/h4-7,9-15H,1-3,8,16H2,(H,32,33)(H2,29,30,31)
InChIKeyHVNAYKPQAATRLJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.64
Rot. Bonds6

About 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid

2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (PubChem CID 175800037) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
PubChem CID175800037
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3F)c12
InChIInChI=1S/C27H24FN3O2/c28-23-15-18(17-7-2-1-3-8-17)13-14-21(23)22-11-6-12-24-25(22)26(31-30-24)29-16-19-9-4-5-10-20(19)27(32)33/h4-7,9-15H,1-3,8,16H2,(H,32,33)(H2,29,30,31)
InChIKeyHVNAYKPQAATRLJ-UHFFFAOYSA-N
XLogP6.64
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

ABT-869 acid metabolite A-849529
CID 49830673
4-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]benzoic acid
CID 137640287
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]benzoic acid
CID 124002327
4-{N-[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbamoyl}Benzoic Acid
CID 22479855
4-[6-[(6-fluoro-1H-indazole-4-carbonyl)amino]-2,3-dihydro-1H-isoindol-4-yl]benzoic acid
CID 177665212
2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
CID 18467297
4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoic acid
CID 20789083
4-[[3-(2-fluorophenyl)-1H-indazol-5-yl]-methylcarbamoyl]benzoic acid
CID 22480236
methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate
CID 66681586
3-[Benzylcarbamoyl(methyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66917040
3-[Benzylcarbamoyl(ethyl)amino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66917155
2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one
CID 67561113

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (CID 175800037) is 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3F)c12.
What is the InChIKey of 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is HVNAYKPQAATRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c28-23-15-18(17-7-2-1-3-8-17)13-14-21(23)22-11-6-12-24-25(22)26(31-30-24)29-16-19-9-4-5-10-20(19)27(32)33/h4-7,9-15H,1-3,8,16H2,(H,32,33)(H2,29,30,31).
What are the key properties of 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 175800037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).