N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine

C19H19FN4S — CID 166954576

IUPACN-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(CN1CCC(F)C1)Nc1cc2cc(-c3cncs3)ccc2cn1
InChIInChI=1S/C19H19FN4S/c1-13(10-24-5-4-17(20)11-24)23-19-7-16-6-14(18-9-21-12-25-18)2-3-15(16)8-22-19/h2-3,6-9,12,17H,1,4-5,10-11H2,(H,22,23)
InChIKeyQSCZBZXYKNINIR-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.33
Rot. Bonds5

About N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine

N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (PubChem CID 166954576) has the molecular formula C19H19FN4S and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
PubChem CID166954576
Molecular FormulaC19H19FN4S
Molecular Weight354.45 g/mol
Exact Mass354.13
IUPAC NameN-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(CN1CCC(F)C1)Nc1cc2cc(-c3cncs3)ccc2cn1
InChIInChI=1S/C19H19FN4S/c1-13(10-24-5-4-17(20)11-24)23-19-7-16-6-14(18-9-21-12-25-18)2-3-15(16)8-22-19/h2-3,6-9,12,17H,1,4-5,10-11H2,(H,22,23)
InChIKeyQSCZBZXYKNINIR-UHFFFAOYSA-N
XLogP4.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The IUPAC name of N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (CID 166954576) is N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The canonical SMILES for N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is C=C(CN1CCC(F)C1)Nc1cc2cc(-c3cncs3)ccc2cn1.
What is the InChIKey of N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The InChIKey is QSCZBZXYKNINIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S/c1-13(10-24-5-4-17(20)11-24)23-19-7-16-6-14(18-9-21-12-25-18)2-3-15(16)8-22-19/h2-3,6-9,12,17H,1,4-5,10-11H2,(H,22,23).
What are the key properties of N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine has a molecular weight of 354.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).