3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C23H26F2N4O4S — CID 162359115

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26F2N4O4S/c1-14(2)29-18-12-16(21(30)27-23(3)7-9-34(31,32)10-8-23)13-26-20(18)19(28-29)15-5-4-6-17(11-15)33-22(24)25/h4-6,11-14,22H,7-10H2,1-3H3,(H,27,30)
InChIKeyCIOKBVGGZGPBEK-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.98
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359115) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359115
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26F2N4O4S/c1-14(2)29-18-12-16(21(30)27-23(3)7-9-34(31,32)10-8-23)13-26-20(18)19(28-29)15-5-4-6-17(11-15)33-22(24)25/h4-6,11-14,22H,7-10H2,1-3H3,(H,27,30)
InChIKeyCIOKBVGGZGPBEK-UHFFFAOYSA-N
XLogP3.98
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.98
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]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359115) is 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is CIOKBVGGZGPBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-14(2)29-18-12-16(21(30)27-23(3)7-9-34(31,32)10-8-23)13-26-20(18)19(28-29)15-5-4-6-17(11-15)33-22(24)25/h4-6,11-14,22H,7-10H2,1-3H3,(H,27,30).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.98, 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]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).