1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol

C57H61F7N16O3 — CID 158688710

IUPAC1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESCC1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC(C2(O)CCC2)N1.OCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.OCCC1CCCCN1c1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C20H23FN6O.C19H20F3N5O.C18H18F3N5O/c1-12-10-27(11-15(23-12)20(28)7-3-8-20)16-6-5-14(21)18(24-16)17-13-4-2-9-22-19(13)26-25-17;20-19(21,22)14-6-7-15(27-10-2-1-4-12(27)8-11-28)24-17(14)16-13-5-3-9-23-18(13)26-25-16;19-18(20,21)13-5-6-14(26-8-2-3-11(9-26)10-27)23-16(13)15-12-4-1-7-22-17(12)25-24-15/h2,4-6,9,12,15,23,28H,3,7-8,10-11H2,1H3,(H,22,25,26);3,5-7,9,12,28H,1-2,4,8,10-11H2,(H,23,25,26);1,4-7,11,27H,2-3,8-10H2,(H,22,24,25)
InChIKeyIGBKEEBSODRCRB-UHFFFAOYSA-N
MW1151.21 g/mol
LogP9.27
Rot. Bonds10

About 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol

1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol (PubChem CID 158688710) has the molecular formula C57H61F7N16O3 and a molecular weight of 1151.21 g/mol. Its IUPAC name is 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
PubChem CID158688710
Molecular FormulaC57H61F7N16O3
Molecular Weight1151.21 g/mol
Exact Mass1150.50
IUPAC Name1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESCC1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC(C2(O)CCC2)N1.OCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.OCCC1CCCCN1c1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C20H23FN6O.C19H20F3N5O.C18H18F3N5O/c1-12-10-27(11-15(23-12)20(28)7-3-8-20)16-6-5-14(21)18(24-16)17-13-4-2-9-22-19(13)26-25-17;20-19(21,22)14-6-7-15(27-10-2-1-4-12(27)8-11-28)24-17(14)16-13-5-3-9-23-18(13)26-25-16;19-18(20,21)13-5-6-14(26-8-2-3-11(9-26)10-27)23-16(13)15-12-4-1-7-22-17(12)25-24-15/h2,4-6,9,12,15,23,28H,3,7-8,10-11H2,1H3,(H,22,25,26);3,5-7,9,12,28H,1-2,4,8,10-11H2,(H,23,25,26);1,4-7,11,27H,2-3,8-10H2,(H,22,24,25)
InChIKeyIGBKEEBSODRCRB-UHFFFAOYSA-N
XLogP9.27
TPSA245.82 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.21
LogP ≤ 59.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol 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-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
(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
(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
1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
CID 44603159
4-methyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]amino]pentan-2-ol
CID 44624180
(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]amino]propan-1-ol
CID 44624812
(2R)-2-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]amino]ethanol
CID 44624882
2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]amino]butan-1-ol
CID 44624883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The IUPAC name of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol (CID 158688710) is 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol.
What is the SMILES notation for 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The canonical SMILES for 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol is CC1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC(C2(O)CCC2)N1.OCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.OCCC1CCCCN1c1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.
What is the InChIKey of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The InChIKey is IGBKEEBSODRCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O.C19H20F3N5O.C18H18F3N5O/c1-12-10-27(11-15(23-12)20(28)7-3-8-20)16-6-5-14(21)18(24-16)17-13-4-2-9-22-19(13)26-25-17;20-19(21,22)14-6-7-15(27-10-2-1-4-12(27)8-11-28)24-17(14)16-13-5-3-9-23-18(13)26-25-16;19-18(20,21)13-5-6-14(26-8-2-3-11(9-26)10-27)23-16(13)15-12-4-1-7-22-17(12)25-24-15/h2,4-6,9,12,15,23,28H,3,7-8,10-11H2,1H3,(H,22,25,26);3,5-7,9,12,28H,1-2,4,8,10-11H2,(H,23,25,26);1,4-7,11,27H,2-3,8-10H2,(H,22,24,25).
What are the key properties of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol has a molecular weight of 1151.21 g/mol, XLogP of 9.27, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-methylpiperazin-2-yl]cyclobutan-1-ol;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanol;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol is sourced from PubChem (CID 158688710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).