(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile

C97H108ClF12N31O5 — CID 160879643

IUPAC(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile
SMILESCC(C)(F)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2C#N)CCN1.CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(O)(C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1)C(F)(F)F.CC[C@@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C21H24FN7O.C20H24ClFN6O.C20H23F3N6O.C18H17F5N6O.C18H20F2N6O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17;1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16;1-19(2,23)20(3,30)14-10-29(8-7-24-14)18-13(22)9-12(21)16(26-18)15-11-5-4-6-25-17(11)28-27-15;1-17(30,18(21,22)23)12-8-29(6-5-24-12)16-11(20)7-10(19)14(26-16)13-9-3-2-4-25-15(9)28-27-13;1-2-14(27)13-9-26(7-6-21-13)18-12(20)8-11(19)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28);4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27);4-6,9,14,24,30H,7-8,10H2,1-3H3,(H,25,27,28);2-4,7,12,24,30H,5-6,8H2,1H3,(H,25,27,28);3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)/t16-,21+;15-,20+;;;13-,14+/m00..0/s1
InChIKeySMWCVPHVMRBNAL-LQTFZRLPSA-N
MW2051.57 g/mol
LogP12.03
Rot. Bonds19

About (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile

(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile (PubChem CID 160879643) has the molecular formula C97H108ClF12N31O5 and a molecular weight of 2051.57 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile
PubChem CID160879643
Molecular FormulaC97H108ClF12N31O5
Molecular Weight2051.57 g/mol
Exact Mass2049.86
IUPAC Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile
SMILESCC(C)(F)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2C#N)CCN1.CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(O)(C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1)C(F)(F)F.CC[C@@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C21H24FN7O.C20H24ClFN6O.C20H23F3N6O.C18H17F5N6O.C18H20F2N6O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17;1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16;1-19(2,23)20(3,30)14-10-29(8-7-24-14)18-13(22)9-12(21)16(26-18)15-11-5-4-6-25-17(11)28-27-15;1-17(30,18(21,22)23)12-8-29(6-5-24-12)16-11(20)7-10(19)14(26-16)13-9-3-2-4-25-15(9)28-27-13;1-2-14(27)13-9-26(7-6-21-13)18-12(20)8-11(19)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28);4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27);4-6,9,14,24,30H,7-8,10H2,1-3H3,(H,25,27,28);2-4,7,12,24,30H,5-6,8H2,1H3,(H,25,27,28);3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)/t16-,21+;15-,20+;;;13-,14+/m00..0/s1
InChIKeySMWCVPHVMRBNAL-LQTFZRLPSA-N
XLogP12.03
TPSA473.59 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.57
LogP ≤ 512.03
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Analyze (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(R)-2-((S)-4-(3-chloro-5-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53354074
2-(4-(3-chloro-5-fluoro-6-(1H-pyrazolo(3,4-b)pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 76020395
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol
CID 53354174
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
CID 53354175
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylpropan-1-ol
CID 53354270
(2S)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 66804463
(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylpentan-2-ol
CID 118198268
2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 155103851
2-[2-hydroxyethyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 157051452
bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
CID 157225758
3-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methoxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methoxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 157243792
[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
CID 157343861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
The IUPAC name of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile (CID 160879643) is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile is CC(C)(F)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2C#N)CCN1.CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(O)(C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1)C(F)(F)F.CC[C@@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
The InChIKey is SMWCVPHVMRBNAL-LQTFZRLPSA-N. The full InChI is InChI=1S/C21H24FN7O.C20H24ClFN6O.C20H23F3N6O.C18H17F5N6O.C18H20F2N6O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17;1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16;1-19(2,23)20(3,30)14-10-29(8-7-24-14)18-13(22)9-12(21)16(26-18)15-11-5-4-6-25-17(11)28-27-15;1-17(30,18(21,22)23)12-8-29(6-5-24-12)16-11(20)7-10(19)14(26-16)13-9-3-2-4-25-15(9)28-27-13;1-2-14(27)13-9-26(7-6-21-13)18-12(20)8-11(19)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28);4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27);4-6,9,14,24,30H,7-8,10H2,1-3H3,(H,25,27,28);2-4,7,12,24,30H,5-6,8H2,1H3,(H,25,27,28);3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)/t16-,21+;15-,20+;;;13-,14+/m00..0/s1.
What are the key properties of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile?
(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile has a molecular weight of 2051.57 g/mol, XLogP of 12.03, 19 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-fluoro-3-methylbutan-2-ol;(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol;5-fluoro-2-[(3S)-3-[(2R)-2-hydroxy-3-methylbutan-2-yl]piperazin-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 160879643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).