3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen

C78H102FN21O3 — CID 157257820

IUPAC3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
SMILESCC(C)C[C@@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@H]1CC(F)(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.CCOC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H24FN5.2C20H25N5O.C18H22N6O.3H2/c1-13(2)11-14-12-20(21,8-10-22-14)17-7-3-6-16(24-17)18-15-5-4-9-23-19(15)26-25-18;2*1-13(2)11-14-12-25(10-8-17(14)26)18-7-3-6-16(22-18)19-15-5-4-9-21-20(15)24-23-19;1-2-25-12-13-11-24(10-9-19-13)16-7-3-6-15(21-16)17-14-5-4-8-20-18(14)23-22-17;;;/h3-7,9,13-14,22H,8,10-12H2,1-2H3,(H,23,25,26);2*3-7,9,13-14,17,26H,8,10-12H2,1-2H3,(H,21,23,24);3-8,13,19H,2,9-12H2,1H3,(H,20,22,23);3*1H/t14-,20?;2*14-,17-;13-;;;/m0101.../s1
InChIKeyAXCDFYCVOIECDI-XZJAEILBSA-N
MW1400.82 g/mol
LogP13.06
Rot. Bonds17

About 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen

3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen (PubChem CID 157257820) has the molecular formula C78H102FN21O3 and a molecular weight of 1400.82 g/mol. Its IUPAC name is 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen.

Molecular Properties

Compound Name3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
PubChem CID157257820
Molecular FormulaC78H102FN21O3
Molecular Weight1400.82 g/mol
Exact Mass1399.85
IUPAC Name3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
SMILESCC(C)C[C@@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@H]1CC(F)(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.CCOC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H24FN5.2C20H25N5O.C18H22N6O.3H2/c1-13(2)11-14-12-20(21,8-10-22-14)17-7-3-6-16(24-17)18-15-5-4-9-23-19(15)26-25-18;2*1-13(2)11-14-12-25(10-8-17(14)26)18-7-3-6-16(22-18)19-15-5-4-9-21-20(15)24-23-19;1-2-25-12-13-11-24(10-9-19-13)16-7-3-6-15(21-16)17-14-5-4-8-20-18(14)23-22-17;;;/h3-7,9,13-14,22H,8,10-12H2,1-2H3,(H,23,25,26);2*3-7,9,13-14,17,26H,8,10-12H2,1-2H3,(H,21,23,24);3-8,13,19H,2,9-12H2,1H3,(H,20,22,23);3*1H/t14-,20?;2*14-,17-;13-;;;/m0101.../s1
InChIKeyAXCDFYCVOIECDI-XZJAEILBSA-N
XLogP13.06
TPSA301.31 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001400.82
LogP ≤ 513.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen with MolForge

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Related Compounds

(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
(2R)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583135
(2S)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583137
3-[3-fluoro-6-[(3R)-3-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949771
3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949825
(2S)-2-[(2R)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583136
(2R)-2-[(2R)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583245
(2R)-3-methyl-2-[(2S)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
CID 71583247
Atr-IN-13
CID 163408899
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 163549792
(3R)-3-methyl-4-[7-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 163641079
(3S,4S)-8-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366341

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
The IUPAC name of 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen (CID 157257820) is 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen.
What is the SMILES notation for 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
The canonical SMILES for 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen is CC(C)C[C@@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@H]1CC(F)(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.CCOC[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
The InChIKey is AXCDFYCVOIECDI-XZJAEILBSA-N. The full InChI is InChI=1S/C20H24FN5.2C20H25N5O.C18H22N6O.3H2/c1-13(2)11-14-12-20(21,8-10-22-14)17-7-3-6-16(24-17)18-15-5-4-9-23-19(15)26-25-18;2*1-13(2)11-14-12-25(10-8-17(14)26)18-7-3-6-16(22-18)19-15-5-4-9-21-20(15)24-23-19;1-2-25-12-13-11-24(10-9-19-13)16-7-3-6-15(21-16)17-14-5-4-8-20-18(14)23-22-17;;;/h3-7,9,13-14,22H,8,10-12H2,1-2H3,(H,23,25,26);2*3-7,9,13-14,17,26H,8,10-12H2,1-2H3,(H,21,23,24);3-8,13,19H,2,9-12H2,1H3,(H,20,22,23);3*1H/t14-,20?;2*14-,17-;13-;;;/m0101.../s1.
What are the key properties of 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen has a molecular weight of 1400.82 g/mol, XLogP of 13.06, 17 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R)-3-(ethoxymethyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-4-fluoro-2-(2-methylpropyl)piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen is sourced from PubChem (CID 157257820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).