3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen

C77H90F8N24 — CID 160598793

IUPAC3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen
SMILESCC(C)C[C@@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.CC(F)(F)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(N2CC3CCC(C2)N3)nc1-c1[nH]nc2ncccc12.[H][H]
InChIInChI=1S/2C20H26N6.C19H19F5N6.C18H17F3N6.H2/c2*1-13(2)11-14-12-26(10-8-16(14)21)18-7-3-6-17(23-18)19-15-5-4-9-22-20(15)25-24-19;1-18(20,21)9-11-10-30(8-7-25-11)14-5-4-13(19(22,23)24)16(27-14)15-12-3-2-6-26-17(12)29-28-15;19-18(20,21)13-5-6-14(27-8-10-3-4-11(9-27)23-10)24-16(13)15-12-2-1-7-22-17(12)26-25-15;/h2*3-7,9,13-14,16H,8,10-12,21H2,1-2H3,(H,22,24,25);2-6,11,25H,7-10H2,1H3,(H,26,28,29);1-2,5-7,10-11,23H,3-4,8-9H2,(H,22,25,26);1H/t2*14-,16+;;;/m10.../s1
InChIKeyRDZMRBIGXLHXRX-HFZDOCQSSA-N
MW1503.72 g/mol
LogP13.53
Rot. Bonds14

About 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen

3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen (PubChem CID 160598793) has the molecular formula C77H90F8N24 and a molecular weight of 1503.72 g/mol. Its IUPAC name is 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen
PubChem CID160598793
Molecular FormulaC77H90F8N24
Molecular Weight1503.72 g/mol
Exact Mass1502.77
IUPAC Name3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen
SMILESCC(C)C[C@@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.CC(F)(F)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(N2CC3CCC(C2)N3)nc1-c1[nH]nc2ncccc12.[H][H]
InChIInChI=1S/2C20H26N6.C19H19F5N6.C18H17F3N6.H2/c2*1-13(2)11-14-12-26(10-8-16(14)21)18-7-3-6-17(23-18)19-15-5-4-9-22-20(15)25-24-19;1-18(20,21)9-11-10-30(8-7-25-11)14-5-4-13(19(22,23)24)16(27-14)15-12-3-2-6-26-17(12)29-28-15;19-18(20,21)13-5-6-14(27-8-10-3-4-11(9-27)23-10)24-16(13)15-12-2-1-7-22-17(12)26-25-15;/h2*3-7,9,13-14,16H,8,10-12,21H2,1-2H3,(H,22,24,25);2-6,11,25H,7-10H2,1H3,(H,26,28,29);1-2,5-7,10-11,23H,3-4,8-9H2,(H,22,25,26);1H/t2*14-,16+;;;/m10.../s1
InChIKeyRDZMRBIGXLHXRX-HFZDOCQSSA-N
XLogP13.53
TPSA306.90 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001503.72
LogP ≤ 513.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen with MolForge

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Related Compounds

7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854
3-(7-fluoro-1H-indazol-4-yl)-7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836965
7-(2,6-Difluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(7-fluoro-1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836966
7-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837300
7-[2,6-difluoro-4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837301
7-[2,6-difluoro-4-[(1S,4S)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837401
3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45107770
3-[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108044

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen?
The IUPAC name of 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen (CID 160598793) is 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen.
What is the SMILES notation for 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen?
The canonical SMILES for 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen is CC(C)C[C@@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.CC(F)(F)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(N2CC3CCC(C2)N3)nc1-c1[nH]nc2ncccc12.[H][H].
What is the InChIKey of 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen?
The InChIKey is RDZMRBIGXLHXRX-HFZDOCQSSA-N. The full InChI is InChI=1S/2C20H26N6.C19H19F5N6.C18H17F3N6.H2/c2*1-13(2)11-14-12-26(10-8-16(14)21)18-7-3-6-17(23-18)19-15-5-4-9-22-20(15)25-24-19;1-18(20,21)9-11-10-30(8-7-25-11)14-5-4-13(19(22,23)24)16(27-14)15-12-3-2-6-26-17(12)29-28-15;19-18(20,21)13-5-6-14(27-8-10-3-4-11(9-27)23-10)24-16(13)15-12-2-1-7-22-17(12)26-25-15;/h2*3-7,9,13-14,16H,8,10-12,21H2,1-2H3,(H,22,24,25);2-6,11,25H,7-10H2,1H3,(H,26,28,29);1-2,5-7,10-11,23H,3-4,8-9H2,(H,22,25,26);1H/t2*14-,16+;;;/m10.../s1.
What are the key properties of 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen?
3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen has a molecular weight of 1503.72 g/mol, XLogP of 13.53, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2,2-difluoropropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;(3R,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen is sourced from PubChem (CID 160598793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).