1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C22H26F2N4O3S — CID 55760550

IUPAC1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccccc3S(=O)(=O)C(F)F)c12
InChIInChI=1S/C22H26F2N4O3S/c1-12(2)16-11-14(18-13(3)27-28(19(18)25-16)22(4,5)6)20(29)26-15-9-7-8-10-17(15)32(30,31)21(23)24/h7-12,21H,1-6H3,(H,26,29)
InChIKeyBFUADIGFGCJGEH-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.87
Rot. Bonds5

About 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55760550) has the molecular formula C22H26F2N4O3S and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID55760550
Molecular FormulaC22H26F2N4O3S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccccc3S(=O)(=O)C(F)F)c12
InChIInChI=1S/C22H26F2N4O3S/c1-12(2)16-11-14(18-13(3)27-28(19(18)25-16)22(4,5)6)20(29)26-15-9-7-8-10-17(15)32(30,31)21(23)24/h7-12,21H,1-6H3,(H,26,29)
InChIKeyBFUADIGFGCJGEH-UHFFFAOYSA-N
XLogP4.87
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 55760550) is 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccccc3S(=O)(=O)C(F)F)c12.
What is the InChIKey of 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is BFUADIGFGCJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3S/c1-12(2)16-11-14(18-13(3)27-28(19(18)25-16)22(4,5)6)20(29)26-15-9-7-8-10-17(15)32(30,31)21(23)24/h7-12,21H,1-6H3,(H,26,29).
What are the key properties of 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-(difluoromethylsulfonyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55760550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).