2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine

C50H52F9N15O3 — CID 157439532

IUPAC2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
SMILESCC(C)(CN)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CC(O)CNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CN(C)C(C)(C)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C18H20F3N5O.C17H18F3N5O.C15H14F3N5O/c1-17(2,26(3)4)10-27-13-8-7-12(18(19,20)21)15(23-13)14-11-6-5-9-22-16(11)25-24-14;1-16(2,8-21)9-26-12-6-5-11(17(18,19)20)14(23-12)13-10-4-3-7-22-15(10)25-24-13;1-8(24)7-20-11-5-4-10(15(16,17)18)13(21-11)12-9-3-2-6-19-14(9)23-22-12/h5-9H,10H2,1-4H3,(H,22,24,25);3-7H,8-9,21H2,1-2H3,(H,22,24,25);2-6,8,24H,7H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyBRMRTBOYTNZIMW-UHFFFAOYSA-N
MW1082.05 g/mol
LogP9.99
Rot. Bonds14

About 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine

2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine (PubChem CID 157439532) has the molecular formula C50H52F9N15O3 and a molecular weight of 1082.05 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
PubChem CID157439532
Molecular FormulaC50H52F9N15O3
Molecular Weight1082.05 g/mol
Exact Mass1081.42
IUPAC Name2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
SMILESCC(C)(CN)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CC(O)CNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CN(C)C(C)(C)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C18H20F3N5O.C17H18F3N5O.C15H14F3N5O/c1-17(2,26(3)4)10-27-13-8-7-12(18(19,20)21)15(23-13)14-11-6-5-9-22-16(11)25-24-14;1-16(2,8-21)9-26-12-6-5-11(17(18,19)20)14(23-12)13-10-4-3-7-22-15(10)25-24-13;1-8(24)7-20-11-5-4-10(15(16,17)18)13(21-11)12-9-3-2-6-19-14(9)23-22-12/h5-9H,10H2,1-4H3,(H,22,24,25);3-7H,8-9,21H2,1-2H3,(H,22,24,25);2-6,8,24H,7H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyBRMRTBOYTNZIMW-UHFFFAOYSA-N
XLogP9.99
TPSA243.36 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.05
LogP ≤ 59.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine with MolForge

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Related Compounds

{trans-3-(4-{[4-{[(2S)-2-(hydroxymethyl) pyrrolidin-1-yl] methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 67954458
{trans-3-(4-{[4-{[(2R)-2-(hydroxymethyl) pyrrolidin-1-yl] methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 67954694
{1-(cis-4-{[4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}cyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl jacetonitrile
CID 71257290
{1-(cis-4-{[4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}cyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
CID 71257615
{trans-3-(4-{[4-({[(1S)-2-hydroxy-1-methylethyl]amino} methyl)-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 72188552
{trans-5-3-(4-{[4-({[(2S)-2-hydroxypropyl] amino}methyl)-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 89908191
{trans-3-(4-{[4-({[(2R)-2-hydroxypropyl] amino}methyl)-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 89912719
3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137038732
7-methoxy-6-(1H-pyrazol-4-yl)-3-(6-pyrrolidin-3-yloxy-2-pyridinyl)imidazo[1,2-a]pyridine
CID 134284293
[4-methyl-1-[3-[6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 167366222
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366343
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366370

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
The IUPAC name of 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine (CID 157439532) is 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine is CC(C)(CN)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CC(O)CNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CN(C)C(C)(C)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.
What is the InChIKey of 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
The InChIKey is BRMRTBOYTNZIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O.C17H18F3N5O.C15H14F3N5O/c1-17(2,26(3)4)10-27-13-8-7-12(18(19,20)21)15(23-13)14-11-6-5-9-22-16(11)25-24-14;1-16(2,8-21)9-26-12-6-5-11(17(18,19)20)14(23-12)13-10-4-3-7-22-15(10)25-24-13;1-8(24)7-20-11-5-4-10(15(16,17)18)13(21-11)12-9-3-2-6-19-14(9)23-22-12/h5-9H,10H2,1-4H3,(H,22,24,25);3-7H,8-9,21H2,1-2H3,(H,22,24,25);2-6,8,24H,7H2,1H3,(H,20,21)(H,19,22,23).
What are the key properties of 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine has a molecular weight of 1082.05 g/mol, XLogP of 9.99, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol;N,N,2-trimethyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 157439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).