5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C23H24N6O2 — CID 71295199

IUPAC5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CNC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H24N6O2/c24-11-18-9-16(1-2-22(18)31-21-4-7-30-8-5-21)17-3-6-26-23(10-17)28-19-12-27-29(15-19)20-13-25-14-20/h1-3,6,9-10,12,15,20-21,25H,4-5,7-8,13-14H2,(H,26,28)
InChIKeyNHSSQLZJTUWHPU-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.26
Rot. Bonds6

About 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295199) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295199
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CNC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H24N6O2/c24-11-18-9-16(1-2-22(18)31-21-4-7-30-8-5-21)17-3-6-26-23(10-17)28-19-12-27-29(15-19)20-13-25-14-20/h1-3,6,9-10,12,15,20-21,25H,4-5,7-8,13-14H2,(H,26,28)
InChIKeyNHSSQLZJTUWHPU-UHFFFAOYSA-N
XLogP3.26
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 71295199) is 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CNC4)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is NHSSQLZJTUWHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-11-18-9-16(1-2-22(18)31-21-4-7-30-8-5-21)17-3-6-26-23(10-17)28-19-12-27-29(15-19)20-13-25-14-20/h1-3,6,9-10,12,15,20-21,25H,4-5,7-8,13-14H2,(H,26,28).
What are the key properties of 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).