N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide

C21H21BrF2N4O3S — CID 139386309

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H21BrF2N4O3S/c1-2-9-32(30)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-31-16/h6-7,10-11,16,27H,2-5,8-9H2,1H3
InChIKeyHNHXCMLJAARKRQ-UHFFFAOYSA-N
MW527.39 g/mol
LogP4.89
Rot. Bonds7

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide (PubChem CID 139386309) has the molecular formula C21H21BrF2N4O3S and a molecular weight of 527.39 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide
PubChem CID139386309
Molecular FormulaC21H21BrF2N4O3S
Molecular Weight527.39 g/mol
Exact Mass526.05
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H21BrF2N4O3S/c1-2-9-32(30)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-31-16/h6-7,10-11,16,27H,2-5,8-9H2,1H3
InChIKeyHNHXCMLJAARKRQ-UHFFFAOYSA-N
XLogP4.89
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide (CID 139386309) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide?
The InChIKey is HNHXCMLJAARKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O3S/c1-2-9-32(30)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-31-16/h6-7,10-11,16,27H,2-5,8-9H2,1H3.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide has a molecular weight of 527.39 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 139386309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).