4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid

C35H26FN3O3 — CID 175932883

IUPAC4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4ccc(-c5ccc(F)cc5)cc4)c23)cc1
InChIInChI=1S/C35H26FN3O3/c36-31-16-14-27(15-17-31)26-10-8-24(9-11-26)22-39-33-30(21-38-39)18-29(25-4-2-1-3-5-25)19-32(33)34(40)37-20-23-6-12-28(13-7-23)35(41)42/h1-19,21H,20,22H2,(H,37,40)(H,41,42)
InChIKeyGYZCKPDIBLDHGY-UHFFFAOYSA-N
MW555.61 g/mol
LogP7.19
Rot. Bonds8

About 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 175932883) has the molecular formula C35H26FN3O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID175932883
Molecular FormulaC35H26FN3O3
Molecular Weight555.61 g/mol
Exact Mass555.20
IUPAC Name4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4ccc(-c5ccc(F)cc5)cc4)c23)cc1
InChIInChI=1S/C35H26FN3O3/c36-31-16-14-27(15-17-31)26-10-8-24(9-11-26)22-39-33-30(21-38-39)18-29(25-4-2-1-3-5-25)19-32(33)34(40)37-20-23-6-12-28(13-7-23)35(41)42/h1-19,21H,20,22H2,(H,37,40)(H,41,42)
InChIKeyGYZCKPDIBLDHGY-UHFFFAOYSA-N
XLogP7.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772393
4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772235
4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771829
4-[[[6-(4-fluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772340
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772850

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid (CID 175932883) is 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4ccc(-c5ccc(F)cc5)cc4)c23)cc1.
What is the InChIKey of 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is GYZCKPDIBLDHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN3O3/c36-31-16-14-27(15-17-31)26-10-8-24(9-11-26)22-39-33-30(21-38-39)18-29(25-4-2-1-3-5-25)19-32(33)34(40)37-20-23-6-12-28(13-7-23)35(41)42/h1-19,21H,20,22H2,(H,37,40)(H,41,42).
What are the key properties of 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 555.61 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 175932883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).