4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid

C22H15F2N3O3 — CID 68671817

IUPAC4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cc1
InChIInChI=1S/C22H15F2N3O3/c23-16-8-13(9-17(24)11-16)7-12-1-6-19-18(10-12)20(27-26-19)25-21(28)14-2-4-15(5-3-14)22(29)30/h1-6,8-11H,7H2,(H,29,30)(H2,25,26,27,28)
InChIKeyPDPNLWLYEOGPRP-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.38
Rot. Bonds5

About 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid

4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid (PubChem CID 68671817) has the molecular formula C22H15F2N3O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid
PubChem CID68671817
Molecular FormulaC22H15F2N3O3
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cc1
InChIInChI=1S/C22H15F2N3O3/c23-16-8-13(9-17(24)11-16)7-12-1-6-19-18(10-12)20(27-26-19)25-21(28)14-2-4-15(5-3-14)22(29)30/h1-6,8-11H,7H2,(H,29,30)(H2,25,26,27,28)
InChIKeyPDPNLWLYEOGPRP-UHFFFAOYSA-N
XLogP4.38
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenylacetamidoaminopyrazole deriv. 38
CID 5331006
3-Methyl-4-({3-[3-Methyl-5-(Trifluoromethyl)phenyl]-1h-Pyrazol-5-Yl}carbamoyl)benzoic Acid
CID 91801171
N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
CID 137652911
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 68234023
4-(dimethylamino)-N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
CID 137656023
1-N-[6-(2-fluorophenyl)-1H-indazol-3-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 145974135
4-N-hydroxy-1-N-[6-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]benzene-1,4-dicarboxamide
CID 145978074
ABT-869 acid metabolite A-849529
CID 49830673
US10246457, Example 2
CID 122603924
4-[5-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid
CID 155410758
4-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]benzoic acid
CID 137640287
methyl 4-[[6-(4-hydroxyphenyl)-1H-indazol-3-yl]carbamoyl]benzoate
CID 137642244

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid (CID 68671817) is 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cc1.
What is the InChIKey of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is PDPNLWLYEOGPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O3/c23-16-8-13(9-17(24)11-16)7-12-1-6-19-18(10-12)20(27-26-19)25-21(28)14-2-4-15(5-3-14)22(29)30/h1-6,8-11H,7H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid?
4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 407.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 68671817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).