3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine

C25H24ClFN6 — CID 67520835

IUPAC3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCN1C2CCC1CC(n1cc(-c3cnc(N)c(-c4cc5c(Cl)ccc(F)c5cn4)c3)cn1)C2
InChIInChI=1S/C25H24ClFN6/c1-32-16-2-3-17(32)8-18(7-16)33-13-15(11-31-33)14-6-20(25(28)30-10-14)24-9-19-21(12-29-24)23(27)5-4-22(19)26/h4-6,9-13,16-18H,2-3,7-8H2,1H3,(H2,28,30)
InChIKeyORLXPUXQCYPOOD-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.33
Rot. Bonds3

About 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine

3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 67520835) has the molecular formula C25H24ClFN6 and a molecular weight of 462.96 g/mol. Its IUPAC name is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID67520835
Molecular FormulaC25H24ClFN6
Molecular Weight462.96 g/mol
Exact Mass462.17
IUPAC Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCN1C2CCC1CC(n1cc(-c3cnc(N)c(-c4cc5c(Cl)ccc(F)c5cn4)c3)cn1)C2
InChIInChI=1S/C25H24ClFN6/c1-32-16-2-3-17(32)8-18(7-16)33-13-15(11-31-33)14-6-20(25(28)30-10-14)24-9-19-21(12-29-24)23(27)5-4-22(19)26/h4-6,9-13,16-18H,2-3,7-8H2,1H3,(H2,28,30)
InChIKeyORLXPUXQCYPOOD-UHFFFAOYSA-N
XLogP5.33
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine (CID 67520835) is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine is CN1C2CCC1CC(n1cc(-c3cnc(N)c(-c4cc5c(Cl)ccc(F)c5cn4)c3)cn1)C2.
What is the InChIKey of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is ORLXPUXQCYPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6/c1-32-16-2-3-17(32)8-18(7-16)33-13-15(11-31-33)14-6-20(25(28)30-10-14)24-9-19-21(12-29-24)23(27)5-4-22(19)26/h4-6,9-13,16-18H,2-3,7-8H2,1H3,(H2,28,30).
What are the key properties of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine?
3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 462.96 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 67520835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).