3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

C23H26F3N3O2S — CID 175471891

IUPAC3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2c1CC(C(=O)NC1(C)CC(=S)C1)CC2
InChIInChI=1S/C23H26F3N3O2S/c1-12(2)29-19-8-13(21(30)27-23(3)10-15(32)11-23)4-6-16(19)20(28-29)17-9-14(31-22(25)26)5-7-18(17)24/h5,7,9,12-13,22H,4,6,8,10-11H2,1-3H3,(H,27,30)
InChIKeyXQXPEFXOUAFIPS-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.01
Rot. Bonds6

About 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 175471891) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID175471891
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2c1CC(C(=O)NC1(C)CC(=S)C1)CC2
InChIInChI=1S/C23H26F3N3O2S/c1-12(2)29-19-8-13(21(30)27-23(3)10-15(32)11-23)4-6-16(19)20(28-29)17-9-14(31-22(25)26)5-7-18(17)24/h5,7,9,12-13,22H,4,6,8,10-11H2,1-3H3,(H,27,30)
InChIKeyXQXPEFXOUAFIPS-UHFFFAOYSA-N
XLogP5.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 175471891) is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2c1CC(C(=O)NC1(C)CC(=S)C1)CC2.
What is the InChIKey of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is XQXPEFXOUAFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-12(2)29-19-8-13(21(30)27-23(3)10-15(32)11-23)4-6-16(19)20(28-29)17-9-14(31-22(25)26)5-7-18(17)24/h5,7,9,12-13,22H,4,6,8,10-11H2,1-3H3,(H,27,30).
What are the key properties of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 175471891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).