3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine

C19H16BrFN6O — CID 162760310

IUPAC3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
SMILESCC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4n[nH]c(Br)c34)c2CO1
InChIInChI=1S/C19H16BrFN6O/c1-19(2)9-27-13(8-28-19)14(16(26-27)12-4-3-10(21)7-23-12)11-5-6-22-18-15(11)17(20)24-25-18/h3-7H,8-9H2,1-2H3,(H,22,24,25)
InChIKeyJPTOQWRGLIICDV-UHFFFAOYSA-N
MW443.28 g/mol
LogP4.09
Rot. Bonds2

About 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine

3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine (PubChem CID 162760310) has the molecular formula C19H16BrFN6O and a molecular weight of 443.28 g/mol. Its IUPAC name is 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
PubChem CID162760310
Molecular FormulaC19H16BrFN6O
Molecular Weight443.28 g/mol
Exact Mass442.06
IUPAC Name3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
SMILESCC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4n[nH]c(Br)c34)c2CO1
InChIInChI=1S/C19H16BrFN6O/c1-19(2)9-27-13(8-28-19)14(16(26-27)12-4-3-10(21)7-23-12)11-5-6-22-18-15(11)17(20)24-25-18/h3-7H,8-9H2,1-2H3,(H,22,24,25)
InChIKeyJPTOQWRGLIICDV-UHFFFAOYSA-N
XLogP4.09
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine with MolForge

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Related Compounds

2-(5-fluoro-2-pyridinyl)-6-methyl-3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-6-(trifluoromethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169001936
3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760429
4,4-dideuterio-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7H-pyrazolo[5,1-c][1,4]oxazine
CID 169305935
3-(5-fluoro-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-bis(trideuteriomethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760621
2-[[7-[2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl]pyrazolo[4,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 162760447
3-[6-(difluoromethyl)-1H-pyrazolo[5,4-b]pyridin-4-yl]-2-(5-fluoro-2-pyridinyl)-6,6-bis(trideuteriomethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760335
3-(3-chloropyrazolo[1,5-a]pyridin-5-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760138
(7R)-2-(5-fluoro-2-pyridinyl)-6,6,7-trimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169305964
(6S)-2-(5-fluoro-2-pyridinyl)-6-methyl-3-(6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)-6-(trifluoromethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169306013
2-(3-chloro-4-pyridinyl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760042
7-bromo-6-(5-fluoro-2-pyridinyl)-2,2-dimethyl-3H-pyrazolo[5,1-b][1,3]oxazole
CID 162760266
2-(5-fluoro-2-pyridinyl)-3-pyridin-4-yl-6-(trideuteriomethyl)-6-(trifluoromethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 175892548

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine (CID 162760310) is 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine is CC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4n[nH]c(Br)c34)c2CO1.
What is the InChIKey of 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
The InChIKey is JPTOQWRGLIICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O/c1-19(2)9-27-13(8-28-19)14(16(26-27)12-4-3-10(21)7-23-12)11-5-6-22-18-15(11)17(20)24-25-18/h3-7H,8-9H2,1-2H3,(H,22,24,25).
What are the key properties of 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine?
3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine has a molecular weight of 443.28 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 162760310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).