(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one

C78H88F12N24O3 — CID 158130068

IUPAC(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESCC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.CC(C)C[C@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.O=C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H]
InChIInChI=1S/2C21H25F3N6O.C20H23F3N6.C16H13F3N6O.H2/c2*1-12(2)10-20(31)11-30(9-7-15(20)25)16-6-5-14(21(22,23)24)18(27-16)17-13-4-3-8-26-19(13)29-28-17;1-12(2)10-13-11-29(9-8-24-13)16-6-5-15(20(21,22)23)18(26-16)17-14-4-3-7-25-19(14)28-27-17;17-16(18,19)10-3-4-11(25-7-6-20-12(26)8-25)22-14(10)13-9-2-1-5-21-15(9)24-23-13;/h2*3-6,8,12,15,31H,7,9-11,25H2,1-2H3,(H,26,28,29);3-7,12-13,24H,8-11H2,1-2H3,(H,25,27,28);1-5H,6-8H2,(H,20,26)(H,21,23,24);1H/t2*15-,20-;13-;;/m101../s1
InChIKeyFSQYGUBHGMGAQV-AAWDJHRUSA-N
MW1637.70 g/mol
LogP12.79
Rot. Bonds14

About (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one

(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (PubChem CID 158130068) has the molecular formula C78H88F12N24O3 and a molecular weight of 1637.70 g/mol. Its IUPAC name is (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
PubChem CID158130068
Molecular FormulaC78H88F12N24O3
Molecular Weight1637.70 g/mol
Exact Mass1636.73
IUPAC Name(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESCC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.CC(C)C[C@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.O=C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H]
InChIInChI=1S/2C21H25F3N6O.C20H23F3N6.C16H13F3N6O.H2/c2*1-12(2)10-20(31)11-30(9-7-15(20)25)16-6-5-14(21(22,23)24)18(27-16)17-13-4-3-8-26-19(13)29-28-17;1-12(2)10-13-11-29(9-8-24-13)16-6-5-15(20(21,22)23)18(26-16)17-14-4-3-7-25-19(14)28-27-17;17-16(18,19)10-3-4-11(25-7-6-20-12(26)8-25)22-14(10)13-9-2-1-5-21-15(9)24-23-13;/h2*3-6,8,12,15,31H,7,9-11,25H2,1-2H3,(H,26,28,29);3-7,12-13,24H,8-11H2,1-2H3,(H,25,27,28);1-5H,6-8H2,(H,20,26)(H,21,23,24);1H/t2*15-,20-;13-;;/m101../s1
InChIKeyFSQYGUBHGMGAQV-AAWDJHRUSA-N
XLogP12.79
TPSA364.43 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001637.70
LogP ≤ 512.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one with MolForge

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Related Compounds

[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
[(1S,5R)-3-[10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136240948
US9593097, Example 167
CID 121409083
US9593097, Example 166
CID 121409245
US9593097, Example 370
CID 121409624
US9593097, Example 358
CID 121426649
(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
US9593097, Example 204
CID 121409204
US9593097, Example 386
CID 121409178
US9593097, Example 107
CID 121409236
US9593097, Example 129
CID 121409549
US9593097, Example 146
CID 121409625

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The IUPAC name of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (CID 158130068) is (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The canonical SMILES for (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is CC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.CC(C)C[C@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.O=C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].
What is the InChIKey of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The InChIKey is FSQYGUBHGMGAQV-AAWDJHRUSA-N. The full InChI is InChI=1S/2C21H25F3N6O.C20H23F3N6.C16H13F3N6O.H2/c2*1-12(2)10-20(31)11-30(9-7-15(20)25)16-6-5-14(21(22,23)24)18(27-16)17-13-4-3-8-26-19(13)29-28-17;1-12(2)10-13-11-29(9-8-24-13)16-6-5-15(20(21,22)23)18(26-16)17-14-4-3-7-25-19(14)28-27-17;17-16(18,19)10-3-4-11(25-7-6-20-12(26)8-25)22-14(10)13-9-2-1-5-21-15(9)24-23-13;/h2*3-6,8,12,15,31H,7,9-11,25H2,1-2H3,(H,26,28,29);3-7,12-13,24H,8-11H2,1-2H3,(H,25,27,28);1-5H,6-8H2,(H,20,26)(H,21,23,24);1H/t2*15-,20-;13-;;/m101../s1.
What are the key properties of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one has a molecular weight of 1637.70 g/mol, XLogP of 12.79, 14 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol;3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 158130068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).