3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C21H22F3N5O4S — CID 162358941

IUPAC3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OCC(F)F)ncc2F)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C21H22F3N5O4S/c1-11(2)29-15-4-12(20(30)27-21(3)9-34(31,32)10-21)6-26-19(15)18(28-29)13-5-17(25-7-14(13)22)33-8-16(23)24/h4-7,11,16H,8-10H2,1-3H3,(H,27,30)
InChIKeyDNWVWBPAJQEPMW-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.77
Rot. Bonds7

About 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358941) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358941
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OCC(F)F)ncc2F)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C21H22F3N5O4S/c1-11(2)29-15-4-12(20(30)27-21(3)9-34(31,32)10-21)6-26-19(15)18(28-29)13-5-17(25-7-14(13)22)33-8-16(23)24/h4-7,11,16H,8-10H2,1-3H3,(H,27,30)
InChIKeyDNWVWBPAJQEPMW-UHFFFAOYSA-N
XLogP2.77
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358941) is 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(-c2cc(OCC(F)F)ncc2F)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is DNWVWBPAJQEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-11(2)29-15-4-12(20(30)27-21(3)9-34(31,32)10-21)6-26-19(15)18(28-29)13-5-17(25-7-14(13)22)33-8-16(23)24/h4-7,11,16H,8-10H2,1-3H3,(H,27,30).
What are the key properties of 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).