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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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).