3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine

C56H53F9N18 — CID 160829176

IUPAC3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
SMILESCc1ccccc1C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1
InChIInChI=1S/C23H21F3N6.C17H17F3N6.C16H15F3N6/c1-14-5-2-3-6-15(14)18-13-32(12-11-27-18)19-9-8-17(23(24,25)26)21(29-19)20-16-7-4-10-28-22(16)31-30-20;18-17(19,20)12-3-4-13(26-8-5-10(21)6-9-26)23-15(12)14-11-2-1-7-22-16(11)25-24-14;17-16(18,19)11-3-4-12(25-7-5-9(20)8-25)22-14(11)13-10-2-1-6-21-15(10)24-23-13/h2-10,18,27H,11-13H2,1H3,(H,28,30,31);1-4,7,10H,5-6,8-9,21H2,(H,22,24,25);1-4,6,9H,5,7-8,20H2,(H,21,23,24)
InChIKeySGONLPTXEOCJAQ-UHFFFAOYSA-N
MW1149.15 g/mol
LogP10.04
Rot. Bonds7

About 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine

3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine (PubChem CID 160829176) has the molecular formula C56H53F9N18 and a molecular weight of 1149.15 g/mol. Its IUPAC name is 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
PubChem CID160829176
Molecular FormulaC56H53F9N18
Molecular Weight1149.15 g/mol
Exact Mass1148.46
IUPAC Name3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
SMILESCc1ccccc1C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1
InChIInChI=1S/C23H21F3N6.C17H17F3N6.C16H15F3N6/c1-14-5-2-3-6-15(14)18-13-32(12-11-27-18)19-9-8-17(23(24,25)26)21(29-19)20-16-7-4-10-28-22(16)31-30-20;18-17(19,20)12-3-4-13(26-8-5-10(21)6-9-26)23-15(12)14-11-2-1-7-22-16(11)25-24-14;17-16(18,19)11-3-4-12(25-7-5-9(20)8-25)22-14(11)13-10-2-1-6-21-15(10)24-23-13/h2-10,18,27H,11-13H2,1H3,(H,28,30,31);1-4,7,10H,5-6,8-9,21H2,(H,22,24,25);1-4,6,9H,5,7-8,20H2,(H,21,23,24)
InChIKeySGONLPTXEOCJAQ-UHFFFAOYSA-N
XLogP10.04
TPSA237.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.15
LogP ≤ 510.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine 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
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
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
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
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-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836857
3-(7-fluoro-1H-indazol-4-yl)-7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836964
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
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
The IUPAC name of 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine (CID 160829176) is 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine.
What is the SMILES notation for 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
The canonical SMILES for 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine is Cc1ccccc1C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.
What is the InChIKey of 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
The InChIKey is SGONLPTXEOCJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6.C17H17F3N6.C16H15F3N6/c1-14-5-2-3-6-15(14)18-13-32(12-11-27-18)19-9-8-17(23(24,25)26)21(29-19)20-16-7-4-10-28-22(16)31-30-20;18-17(19,20)12-3-4-13(26-8-5-10(21)6-9-26)23-15(12)14-11-2-1-7-22-16(11)25-24-14;17-16(18,19)11-3-4-12(25-7-5-9(20)8-25)22-14(11)13-10-2-1-6-21-15(10)24-23-13/h2-10,18,27H,11-13H2,1H3,(H,28,30,31);1-4,7,10H,5-6,8-9,21H2,(H,22,24,25);1-4,6,9H,5,7-8,20H2,(H,21,23,24).
What are the key properties of 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine has a molecular weight of 1149.15 g/mol, XLogP of 10.04, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine is sourced from PubChem (CID 160829176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).