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

C23H26F3N3O4S — CID 164550885

IUPAC(6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC1(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C4CCC4)c3C2)CS(=O)(=O)C1
InChIInChI=1S/C23H26F3N3O4S/c1-23(11-34(31,32)12-23)27-21(30)13-5-7-16-19(9-13)29(14-3-2-4-14)28-20(16)17-10-15(33-22(25)26)6-8-18(17)24/h6,8,10,13-14,22H,2-5,7,9,11-12H2,1H3,(H,27,30)/t13-/m1/s1
InChIKeyBIPCUUJDUHSYGT-CYBMUJFWSA-N
MW497.54 g/mol
LogP3.42
Rot. Bonds6

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

(6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550885) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550885
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name(6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC1(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C4CCC4)c3C2)CS(=O)(=O)C1
InChIInChI=1S/C23H26F3N3O4S/c1-23(11-34(31,32)12-23)27-21(30)13-5-7-16-19(9-13)29(14-3-2-4-14)28-20(16)17-10-15(33-22(25)26)6-8-18(17)24/h6,8,10,13-14,22H,2-5,7,9,11-12H2,1H3,(H,27,30)/t13-/m1/s1
InChIKeyBIPCUUJDUHSYGT-CYBMUJFWSA-N
XLogP3.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550885) is (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CC1(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C4CCC4)c3C2)CS(=O)(=O)C1.
What is the InChIKey of (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is BIPCUUJDUHSYGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-23(11-34(31,32)12-23)27-21(30)13-5-7-16-19(9-13)29(14-3-2-4-14)28-20(16)17-10-15(33-22(25)26)6-8-18(17)24/h6,8,10,13-14,22H,2-5,7,9,11-12H2,1H3,(H,27,30)/t13-/m1/s1.
What are the key properties of (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-cyclobutyl-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).