3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine

C21H23F2N5 — CID 157498812

IUPAC3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
SMILESCC[C@@H]1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H23F2N5/c1-2-14-11-3-5-12(6-4-11)15(14)8-18-17(23)10-25-21(26-18)19-16-7-13(22)9-24-20(16)28-27-19/h7,9-12,14-15H,2-6,8H2,1H3,(H,24,27,28)/t11?,12?,14-,15?/m1/s1
InChIKeyLNMRPTQVYAIUSC-NQRDHLDYSA-N
MW383.45 g/mol
LogP4.70
Rot. Bonds4

About 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine

3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 157498812) has the molecular formula C21H23F2N5 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
PubChem CID157498812
Molecular FormulaC21H23F2N5
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC Name3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
SMILESCC[C@@H]1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H23F2N5/c1-2-14-11-3-5-12(6-4-11)15(14)8-18-17(23)10-25-21(26-18)19-16-7-13(22)9-24-20(16)28-27-19/h7,9-12,14-15H,2-6,8H2,1H3,(H,24,27,28)/t11?,12?,14-,15?/m1/s1
InChIKeyLNMRPTQVYAIUSC-NQRDHLDYSA-N
XLogP4.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872793
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
CID 167449433
3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158172613
methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 161439586
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide
CID 147875496
2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine
CID 157352088
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 157393308
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160583493
7-(2-fluoroethyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 157136088
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158829386

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine (CID 157498812) is 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine is CC[C@@H]1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F.
What is the InChIKey of 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is LNMRPTQVYAIUSC-NQRDHLDYSA-N. The full InChI is InChI=1S/C21H23F2N5/c1-2-14-11-3-5-12(6-4-11)15(14)8-18-17(23)10-25-21(26-18)19-16-7-13(22)9-24-20(16)28-27-19/h7,9-12,14-15H,2-6,8H2,1H3,(H,24,27,28)/t11?,12?,14-,15?/m1/s1.
What are the key properties of 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?
3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 383.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157498812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).