N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

C22H26FN5 — CID 166954663

IUPACN-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1(F)CN(CC(C)C)C1
InChIInChI=1S/C22H26FN5/c1-15(2)11-28-13-22(23,14-28)16(3)26-21-8-19-7-17(5-6-18(19)9-24-21)20-10-25-27(4)12-20/h5-10,12,15H,3,11,13-14H2,1-2,4H3,(H,24,26)
InChIKeyRNISKLQRSHIBRM-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.24
Rot. Bonds6

About N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166954663) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID166954663
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC NameN-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1(F)CN(CC(C)C)C1
InChIInChI=1S/C22H26FN5/c1-15(2)11-28-13-22(23,14-28)16(3)26-21-8-19-7-17(5-6-18(19)9-24-21)20-10-25-27(4)12-20/h5-10,12,15H,3,11,13-14H2,1-2,4H3,(H,24,26)
InChIKeyRNISKLQRSHIBRM-UHFFFAOYSA-N
XLogP4.24
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166702094
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
4-fluoro-1-(2-methylpropyl)-N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]piperidine-4-carboxamide
CID 138590605
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954852
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
CID 154654901
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166955007

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (CID 166954663) is N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1(F)CN(CC(C)C)C1.
What is the InChIKey of N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is RNISKLQRSHIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5/c1-15(2)11-28-13-22(23,14-28)16(3)26-21-8-19-7-17(5-6-18(19)9-24-21)20-10-25-27(4)12-20/h5-10,12,15H,3,11,13-14H2,1-2,4H3,(H,24,26).
What are the key properties of N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 379.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).