methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C21H21F2N5O2 — CID 140628507

IUPACmethyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H21F2N5O2/c1-30-21(29)17-11-4-2-10(3-5-11)13(17)7-16-15(23)9-25-20(26-16)18-14-6-12(22)8-24-19(14)28-27-18/h6,8-11,13,17H,2-5,7H2,1H3,(H,24,27,28)/t10?,11?,13?,17-/m0/s1
InChIKeyGSIMBOSSEDUCOU-REVKGDNTSA-N
MW413.43 g/mol
LogP3.46
Rot. Bonds4

About methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 140628507) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID140628507
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Namemethyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H21F2N5O2/c1-30-21(29)17-11-4-2-10(3-5-11)13(17)7-16-15(23)9-25-20(26-16)18-14-6-12(22)8-24-19(14)28-27-18/h6,8-11,13,17H,2-5,7H2,1H3,(H,24,27,28)/t10?,11?,13?,17-/m0/s1
InChIKeyGSIMBOSSEDUCOU-REVKGDNTSA-N
XLogP3.46
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 140628507) is methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F.
What is the InChIKey of methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is GSIMBOSSEDUCOU-REVKGDNTSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-30-21(29)17-11-4-2-10(3-5-11)13(17)7-16-15(23)9-25-20(26-16)18-14-6-12(22)8-24-19(14)28-27-18/h6,8-11,13,17H,2-5,7H2,1H3,(H,24,27,28)/t10?,11?,13?,17-/m0/s1.
What are the key properties of methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 140628507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).