methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate

C24H18F3N3O4 — CID 66858557

IUPACmethyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3c(F)cccc23)cc1
InChIInChI=1S/C24H18F3N3O4/c1-33-23(32)16-9-7-15(8-10-16)22(31)28-21-18-3-2-4-19(25)20(18)30(29-21)13-14-5-11-17(12-6-14)34-24(26)27/h2-12,24H,13H2,1H3,(H,28,29,31)
InChIKeyDCGNYHZXPPEQKI-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.86
Rot. Bonds7

About methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate

methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate (PubChem CID 66858557) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate
PubChem CID66858557
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Namemethyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3c(F)cccc23)cc1
InChIInChI=1S/C24H18F3N3O4/c1-33-23(32)16-9-7-15(8-10-16)22(31)28-21-18-3-2-4-19(25)20(18)30(29-21)13-14-5-11-17(12-6-14)34-24(26)27/h2-12,24H,13H2,1H3,(H,28,29,31)
InChIKeyDCGNYHZXPPEQKI-UHFFFAOYSA-N
XLogP4.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate (CID 66858557) is methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3c(F)cccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate?
The InChIKey is DCGNYHZXPPEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c1-33-23(32)16-9-7-15(8-10-16)22(31)28-21-18-3-2-4-19(25)20(18)30(29-21)13-14-5-11-17(12-6-14)34-24(26)27/h2-12,24H,13H2,1H3,(H,28,29,31).
What are the key properties of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate?
methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate has a molecular weight of 469.42 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 66858557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).