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

C21H19F3N6 — CID 134191673

IUPACN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine
SMILESFC(F)(F)C1CCCCN1c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C21H19F3N6/c22-21(23,24)17-5-1-2-11-30(17)20-15-7-6-14(12-13(15)8-10-26-20)27-19-18-16(28-29-19)4-3-9-25-18/h3-4,6-10,12,17H,1-2,5,11H2,(H2,27,28,29)
InChIKeyZAISHRGQCCZMPK-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.17
Rot. Bonds3

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

N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine (PubChem CID 134191673) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine.

Molecular Properties

Compound NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine
PubChem CID134191673
Molecular FormulaC21H19F3N6
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine
SMILESFC(F)(F)C1CCCCN1c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C21H19F3N6/c22-21(23,24)17-5-1-2-11-30(17)20-15-7-6-14(12-13(15)8-10-26-20)27-19-18-16(28-29-19)4-3-9-25-18/h3-4,6-10,12,17H,1-2,5,11H2,(H2,27,28,29)
InChIKeyZAISHRGQCCZMPK-UHFFFAOYSA-N
XLogP5.17
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine?
The IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine (CID 134191673) is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine.
What is the SMILES notation for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine?
The canonical SMILES for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine is FC(F)(F)C1CCCCN1c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine?
The InChIKey is ZAISHRGQCCZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6/c22-21(23,24)17-5-1-2-11-30(17)20-15-7-6-14(12-13(15)8-10-26-20)27-19-18-16(28-29-19)4-3-9-25-18/h3-4,6-10,12,17H,1-2,5,11H2,(H2,27,28,29).
What are the key properties of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine?
N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine has a molecular weight of 412.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[2-(trifluoromethyl)piperidin-1-yl]isoquinolin-6-amine is sourced from PubChem (CID 134191673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).