1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine

C35H25F3N12 — CID 159784503

IUPAC1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine
SMILESCn1nccc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.FC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C19H15N7.C16H10F3N5/c1-26-16(7-10-22-26)17-14-5-4-13(11-12(14)6-9-21-17)23-19-18-15(24-25-19)3-2-8-20-18;17-16(18,19)13-11-4-3-10(8-9(11)5-7-20-13)22-15-12-2-1-6-21-14(12)23-24-15/h2-11H,1H3,(H2,23,24,25);1-8H,(H2,21,22,23,24)
InChIKeyNHTYUNUJMKXYDW-UHFFFAOYSA-N
MW670.66 g/mol
LogP7.92
Rot. Bonds5

About 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine

1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine (PubChem CID 159784503) has the molecular formula C35H25F3N12 and a molecular weight of 670.66 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine
PubChem CID159784503
Molecular FormulaC35H25F3N12
Molecular Weight670.66 g/mol
Exact Mass670.23
IUPAC Name1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine
SMILESCn1nccc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.FC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C19H15N7.C16H10F3N5/c1-26-16(7-10-22-26)17-14-5-4-13(11-12(14)6-9-21-17)23-19-18-15(24-25-19)3-2-8-20-18;17-16(18,19)13-11-4-3-10(8-9(11)5-7-20-13)22-15-12-2-1-6-21-14(12)23-24-15/h2-11H,1H3,(H2,23,24,25);1-8H,(H2,21,22,23,24)
InChIKeyNHTYUNUJMKXYDW-UHFFFAOYSA-N
XLogP7.92
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine with MolForge

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Related Compounds

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CID 60182388
VU2957
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CID 134372959
6-[6-(1H-pyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazin-1-ylmethyl]-quinoline
CID 24851953
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine (CID 159784503) is 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine is Cn1nccc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.FC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine?
The InChIKey is NHTYUNUJMKXYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7.C16H10F3N5/c1-26-16(7-10-22-26)17-14-5-4-13(11-12(14)6-9-21-17)23-19-18-15(24-25-19)3-2-8-20-18;17-16(18,19)13-11-4-3-10(8-9(11)5-7-20-13)22-15-12-2-1-6-21-14(12)23-24-15/h2-11H,1H3,(H2,23,24,25);1-8H,(H2,21,22,23,24).
What are the key properties of 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine?
1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine has a molecular weight of 670.66 g/mol, XLogP of 7.92, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine is sourced from PubChem (CID 159784503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).