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

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Related Compounds

4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10077369
4-((3-cyclohexyl-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10097880
4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10326056
2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958829
4-((1-cyclohexyl-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-3-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 9983854
4-[[1-[[4-(Difluoromethoxy)phenyl]methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
CID 24954490
4-methoxy-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 2811599
N-(4-fluoro-1-methylindazol-3-yl)-3-methoxybenzamide
CID 2742955
N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2742956
(E)-N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 5703763
N-(1-(4-Methoxybenzyl)-3-cyclopropyl-1H-pyrazol-5-yl)-2,4-difluorobenzamide
CID 46933082
N-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]acetamide
CID 172433284

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).