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

C24H19F2N3O4 — CID 66859533

IUPACmethyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H19F2N3O4/c1-32-23(31)17-10-8-16(9-11-17)22(30)27-21-19-4-2-3-5-20(19)29(28-21)14-15-6-12-18(13-7-15)33-24(25)26/h2-13,24H,14H2,1H3,(H,27,28,30)
InChIKeyJPDIMBGWWCYVPA-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.72
Rot. Bonds7

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

methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate (PubChem CID 66859533) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate
PubChem CID66859533
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Namemethyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H19F2N3O4/c1-32-23(31)17-10-8-16(9-11-17)22(30)27-21-19-4-2-3-5-20(19)29(28-21)14-15-6-12-18(13-7-15)33-24(25)26/h2-13,24H,14H2,1H3,(H,27,28,30)
InChIKeyJPDIMBGWWCYVPA-UHFFFAOYSA-N
XLogP4.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate (CID 66859533) is methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate?
The InChIKey is JPDIMBGWWCYVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c1-32-23(31)17-10-8-16(9-11-17)22(30)27-21-19-4-2-3-5-20(19)29(28-21)14-15-6-12-18(13-7-15)33-24(25)26/h2-13,24H,14H2,1H3,(H,27,28,30).
What are the key properties of methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate?
methyl 4-[[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]carbamoyl]benzoate has a molecular weight of 451.43 g/mol, XLogP of 4.72, 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]indazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 66859533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).