methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate

C23H17F2N3O3 — CID 68671310

IUPACmethyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cc1
InChIInChI=1S/C23H17F2N3O3/c1-31-23(30)16-5-3-15(4-6-16)22(29)26-21-19-11-13(2-7-20(19)27-28-21)8-14-9-17(24)12-18(25)10-14/h2-7,9-12H,8H2,1H3,(H2,26,27,28,29)
InChIKeyHYIYGDGLVVUZDH-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.47
Rot. Bonds5

About methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate

methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate (PubChem CID 68671310) has the molecular formula C23H17F2N3O3 and a molecular weight of 421.40 g/mol. Its IUPAC name is methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate
PubChem CID68671310
Molecular FormulaC23H17F2N3O3
Molecular Weight421.40 g/mol
Exact Mass421.12
IUPAC Namemethyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cc1
InChIInChI=1S/C23H17F2N3O3/c1-31-23(30)16-5-3-15(4-6-16)22(29)26-21-19-11-13(2-7-20(19)27-28-21)8-14-9-17(24)12-18(25)10-14/h2-7,9-12H,8H2,1H3,(H2,26,27,28,29)
InChIKeyHYIYGDGLVVUZDH-UHFFFAOYSA-N
XLogP4.47
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate (CID 68671310) is methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)cc1.
What is the InChIKey of methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate?
The InChIKey is HYIYGDGLVVUZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3/c1-31-23(30)16-5-3-15(4-6-16)22(29)26-21-19-11-13(2-7-20(19)27-28-21)8-14-9-17(24)12-18(25)10-14/h2-7,9-12H,8H2,1H3,(H2,26,27,28,29).
What are the key properties of methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate?
methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate has a molecular weight of 421.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 68671310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).