3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide

C22H22F3N3O4S — CID 162359104

IUPAC3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CS(=O)(=O)C3)c(F)c21
InChIInChI=1S/C22H22F3N3O4S/c1-12(2)28-19-16(18(27-28)13-5-4-6-14(9-13)32-21(24)25)8-7-15(17(19)23)20(29)26-22(3)10-33(30,31)11-22/h4-9,12,21H,10-11H2,1-3H3,(H,26,29)
InChIKeyOACPVTGQUHYNOR-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.94
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide (PubChem CID 162359104) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide
PubChem CID162359104
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CS(=O)(=O)C3)c(F)c21
InChIInChI=1S/C22H22F3N3O4S/c1-12(2)28-19-16(18(27-28)13-5-4-6-14(9-13)32-21(24)25)8-7-15(17(19)23)20(29)26-22(3)10-33(30,31)11-22/h4-9,12,21H,10-11H2,1-3H3,(H,26,29)
InChIKeyOACPVTGQUHYNOR-UHFFFAOYSA-N
XLogP3.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide (CID 162359104) is 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CS(=O)(=O)C3)c(F)c21.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The InChIKey is OACPVTGQUHYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-12(2)28-19-16(18(27-28)13-5-4-6-14(9-13)32-21(24)25)8-7-15(17(19)23)20(29)26-22(3)10-33(30,31)11-22/h4-9,12,21H,10-11H2,1-3H3,(H,26,29).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-7-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide is sourced from PubChem (CID 162359104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).