3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C20H20F2N4O4S — CID 162359107

IUPAC3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCCn1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C20H20F2N4O4S/c1-3-26-15-8-13(18(27)24-20(2)10-31(28,29)11-20)9-23-17(15)16(25-26)12-5-4-6-14(7-12)30-19(21)22/h4-9,19H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyBEBKDTQIDRLTSA-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.64
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359107) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359107
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCCn1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C20H20F2N4O4S/c1-3-26-15-8-13(18(27)24-20(2)10-31(28,29)11-20)9-23-17(15)16(25-26)12-5-4-6-14(7-12)30-19(21)22/h4-9,19H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyBEBKDTQIDRLTSA-UHFFFAOYSA-N
XLogP2.64
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359107) is 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CCn1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is BEBKDTQIDRLTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c1-3-26-15-8-13(18(27)24-20(2)10-31(28,29)11-20)9-23-17(15)16(25-26)12-5-4-6-14(7-12)30-19(21)22/h4-9,19H,3,10-11H2,1-2H3,(H,24,27).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-ethyl-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).