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

C22H22F2N4O6S — CID 162359066

IUPAC3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn([C@@H]4COC[C@H]4O)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H22F2N4O6S/c1-22(10-35(31,32)11-22)26-20(30)13-6-15-19(25-7-13)18(27-28(15)16-8-33-9-17(16)29)12-3-2-4-14(5-12)34-21(23)24/h2-7,16-17,21,29H,8-11H2,1H3,(H,26,30)/t16-,17-/m1/s1
InChIKeyOVLSRTCKDRDMRA-IAGOWNOFSA-N
MW508.50 g/mol
LogP1.55
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359066) has the molecular formula C22H22F2N4O6S and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359066
Molecular FormulaC22H22F2N4O6S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn([C@@H]4COC[C@H]4O)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H22F2N4O6S/c1-22(10-35(31,32)11-22)26-20(30)13-6-15-19(25-7-13)18(27-28(15)16-8-33-9-17(16)29)12-3-2-4-14(5-12)34-21(23)24/h2-7,16-17,21,29H,8-11H2,1H3,(H,26,30)/t16-,17-/m1/s1
InChIKeyOVLSRTCKDRDMRA-IAGOWNOFSA-N
XLogP1.55
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359066) is 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-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-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn([C@@H]4COC[C@H]4O)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is OVLSRTCKDRDMRA-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H22F2N4O6S/c1-22(10-35(31,32)11-22)26-20(30)13-6-15-19(25-7-13)18(27-28(15)16-8-33-9-17(16)29)12-3-2-4-14(5-12)34-21(23)24/h2-7,16-17,21,29H,8-11H2,1H3,(H,26,30)/t16-,17-/m1/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).