4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid

C33H23F2N3O3 — CID 176772308

IUPAC4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cccc(F)c3)cc3cnn(Cc4ccc5ccc(F)cc5c4)c23)cc1
InChIInChI=1S/C33H23F2N3O3/c34-28-3-1-2-24(14-28)26-13-27-18-37-38(19-21-6-7-22-10-11-29(35)15-25(22)12-21)31(27)30(16-26)32(39)36-17-20-4-8-23(9-5-20)33(40)41/h1-16,18H,17,19H2,(H,36,39)(H,40,41)
InChIKeyCEFURNIJAYUKMA-UHFFFAOYSA-N
MW547.56 g/mol
LogP6.81
Rot. Bonds7

About 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772308) has the molecular formula C33H23F2N3O3 and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176772308
Molecular FormulaC33H23F2N3O3
Molecular Weight547.56 g/mol
Exact Mass547.17
IUPAC Name4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cccc(F)c3)cc3cnn(Cc4ccc5ccc(F)cc5c4)c23)cc1
InChIInChI=1S/C33H23F2N3O3/c34-28-3-1-2-24(14-28)26-13-27-18-37-38(19-21-6-7-22-10-11-29(35)15-25(22)12-21)31(27)30(16-26)32(39)36-17-20-4-8-23(9-5-20)33(40)41/h1-16,18H,17,19H2,(H,36,39)(H,40,41)
InChIKeyCEFURNIJAYUKMA-UHFFFAOYSA-N
XLogP6.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
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-[(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
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-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772030
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid (CID 176772308) is 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cccc(F)c3)cc3cnn(Cc4ccc5ccc(F)cc5c4)c23)cc1.
What is the InChIKey of 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CEFURNIJAYUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N3O3/c34-28-3-1-2-24(14-28)26-13-27-18-37-38(19-21-6-7-22-10-11-29(35)15-25(22)12-21)31(27)30(16-26)32(39)36-17-20-4-8-23(9-5-20)33(40)41/h1-16,18H,17,19H2,(H,36,39)(H,40,41).
What are the key properties of 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 547.56 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).