3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C22H24F2N4O5S — CID 162359376

IUPAC3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@H](O)[C@@H](C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H24F2N4O5S/c1-12(13(2)29)28-17-8-15(20(30)26-22(3)10-34(31,32)11-22)9-25-19(17)18(27-28)14-5-4-6-16(7-14)33-21(23)24/h4-9,12-13,21,29H,10-11H2,1-3H3,(H,26,30)/t12-,13+/m1/s1
InChIKeyCXULZOUYRAHNDX-OLZOCXBDSA-N
MW494.52 g/mol
LogP2.56
Rot. Bonds7

About 3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359376) has the molecular formula C22H24F2N4O5S and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359376
Molecular FormulaC22H24F2N4O5S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@H](O)[C@@H](C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H24F2N4O5S/c1-12(13(2)29)28-17-8-15(20(30)26-22(3)10-34(31,32)11-22)9-25-19(17)18(27-28)14-5-4-6-16(7-14)33-21(23)24/h4-9,12-13,21,29H,10-11H2,1-3H3,(H,26,30)/t12-,13+/m1/s1
InChIKeyCXULZOUYRAHNDX-OLZOCXBDSA-N
XLogP2.56
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-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-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359376) is 3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-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-[(2R,3S)-3-hydroxybutan-2-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-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@H](O)[C@@H](C)n1nc(-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-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is CXULZOUYRAHNDX-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H24F2N4O5S/c1-12(13(2)29)28-17-8-15(20(30)26-22(3)10-34(31,32)11-22)9-25-19(17)18(27-28)14-5-4-6-16(7-14)33-21(23)24/h4-9,12-13,21,29H,10-11H2,1-3H3,(H,26,30)/t12-,13+/m1/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).