4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid

C23H16F3N3O4 — CID 24954490

IUPAC4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccc(F)cc23)cc1
InChIInChI=1S/C23H16F3N3O4/c24-16-7-10-19-18(11-16)20(27-21(30)14-3-5-15(6-4-14)22(31)32)28-29(19)12-13-1-8-17(9-2-13)33-23(25)26/h1-11,23H,12H2,(H,31,32)(H,27,28,30)
InChIKeyZQNJHVSALZGLRX-UHFFFAOYSA-N
MW455.39 g/mol
LogP4.78
Rot. Bonds7

About 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid

4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid (PubChem CID 24954490) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
PubChem CID24954490
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Name4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccc(F)cc23)cc1
InChIInChI=1S/C23H16F3N3O4/c24-16-7-10-19-18(11-16)20(27-21(30)14-3-5-15(6-4-14)22(31)32)28-29(19)12-13-1-8-17(9-2-13)33-23(25)26/h1-11,23H,12H2,(H,31,32)(H,27,28,30)
InChIKeyZQNJHVSALZGLRX-UHFFFAOYSA-N
XLogP4.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid (CID 24954490) is 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccc(F)cc23)cc1.
What is the InChIKey of 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is ZQNJHVSALZGLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c24-16-7-10-19-18(11-16)20(27-21(30)14-3-5-15(6-4-14)22(31)32)28-29(19)12-13-1-8-17(9-2-13)33-23(25)26/h1-11,23H,12H2,(H,31,32)(H,27,28,30).
What are the key properties of 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 455.39 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 24954490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).