3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine

C18H13ClFN5 — CID 67520624

IUPAC3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine
SMILESCn1cc(-c2cnc(N)c(-c3cc4c(Cl)ccc(F)c4cn3)c2)cn1
InChIInChI=1S/C18H13ClFN5/c1-25-9-11(7-24-25)10-4-13(18(21)23-6-10)17-5-12-14(8-22-17)16(20)3-2-15(12)19/h2-9H,1H3,(H2,21,23)
InChIKeyPBYAYEXPYYXQQY-UHFFFAOYSA-N
MW353.79 g/mol
LogP4.07
Rot. Bonds2

About 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine

3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine (PubChem CID 67520624) has the molecular formula C18H13ClFN5 and a molecular weight of 353.79 g/mol. Its IUPAC name is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine
PubChem CID67520624
Molecular FormulaC18H13ClFN5
Molecular Weight353.79 g/mol
Exact Mass353.08
IUPAC Name3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine
SMILESCn1cc(-c2cnc(N)c(-c3cc4c(Cl)ccc(F)c4cn3)c2)cn1
InChIInChI=1S/C18H13ClFN5/c1-25-9-11(7-24-25)10-4-13(18(21)23-6-10)17-5-12-14(8-22-17)16(20)3-2-15(12)19/h2-9H,1H3,(H2,21,23)
InChIKeyPBYAYEXPYYXQQY-UHFFFAOYSA-N
XLogP4.07
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine (CID 67520624) is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine is Cn1cc(-c2cnc(N)c(-c3cc4c(Cl)ccc(F)c4cn3)c2)cn1.
What is the InChIKey of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is PBYAYEXPYYXQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5/c1-25-9-11(7-24-25)10-4-13(18(21)23-6-10)17-5-12-14(8-22-17)16(20)3-2-15(12)19/h2-9H,1H3,(H2,21,23).
What are the key properties of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine?
3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 353.79 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 67520624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).