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

C23H22F2N4O4S — CID 162359316

IUPAC4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2c(C#N)cc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C23H22F2N4O4S/c1-13(2)29-18-9-15(21(30)27-23(3)11-34(31,32)12-23)7-16(10-26)19(18)20(28-29)14-5-4-6-17(8-14)33-22(24)25/h4-9,13,22H,11-12H2,1-3H3,(H,27,30)
InChIKeyDOYNKLBHFRTWGX-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.67
Rot. Bonds6

About 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide

4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide (PubChem CID 162359316) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide.

Molecular Properties

Compound Name4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide
PubChem CID162359316
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2c(C#N)cc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C23H22F2N4O4S/c1-13(2)29-18-9-15(21(30)27-23(3)11-34(31,32)12-23)7-16(10-26)19(18)20(28-29)14-5-4-6-17(8-14)33-22(24)25/h4-9,13,22H,11-12H2,1-3H3,(H,27,30)
InChIKeyDOYNKLBHFRTWGX-UHFFFAOYSA-N
XLogP3.67
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The IUPAC name of 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide (CID 162359316) is 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide.
What is the SMILES notation for 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The canonical SMILES for 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)F)c2)c2c(C#N)cc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
The InChIKey is DOYNKLBHFRTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-13(2)29-18-9-15(21(30)27-23(3)11-34(31,32)12-23)7-16(10-26)19(18)20(28-29)14-5-4-6-17(8-14)33-22(24)25/h4-9,13,22H,11-12H2,1-3H3,(H,27,30).
What are the key properties of 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide?
4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylindazole-6-carboxamide is sourced from PubChem (CID 162359316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).