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

C21H20F2N6O — CID 162760621

IUPAC3-(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
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3c(F)c(C)nc4n[nH]c(C)c34)c2CO1
InChIInChI=1S/C21H20F2N6O/c1-10-15-17(18(23)11(2)25-20(15)27-26-10)16-14-8-30-21(3,4)9-29(14)28-19(16)13-6-5-12(22)7-24-13/h5-7H,8-9H2,1-4H3,(H,25,26,27)/i3D3,4D3
InChIKeyYOONQHLDMHFGHX-LIJFRPJRSA-N
MW416.46 g/mol
LogP4.09
Rot. Bonds4

About 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

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 (PubChem CID 162760621) has the molecular formula C21H20F2N6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162760621
Molecular FormulaC21H20F2N6O
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name3-(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
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3c(F)c(C)nc4n[nH]c(C)c34)c2CO1
InChIInChI=1S/C21H20F2N6O/c1-10-15-17(18(23)11(2)25-20(15)27-26-10)16-14-8-30-21(3,4)9-29(14)28-19(16)13-6-5-12(22)7-24-13/h5-7H,8-9H2,1-4H3,(H,25,26,27)/i3D3,4D3
InChIKeyYOONQHLDMHFGHX-LIJFRPJRSA-N
XLogP4.09
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3c(F)c(C)nc4n[nH]c(C)c34)c2CO1.
What is the InChIKey of 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?
The InChIKey is YOONQHLDMHFGHX-LIJFRPJRSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-10-15-17(18(23)11(2)25-20(15)27-26-10)16-14-8-30-21(3,4)9-29(14)28-19(16)13-6-5-12(22)7-24-13/h5-7H,8-9H2,1-4H3,(H,25,26,27)/i3D3,4D3.
What are the key properties of 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?
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 has a molecular weight of 416.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162760621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).