4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile

C26H28N6O3 — CID 148715044

IUPAC4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile
SMILESN#Cc1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1N1CC(O)C1
InChIInChI=1S/C26H28N6O3/c27-13-18-1-2-19(11-23(18)31-14-21(33)15-31)29-25-12-22(5-8-28-25)35-24-16-32(20-3-4-20)30-26(24)17-6-9-34-10-7-17/h1-2,5,8,11-12,16-17,20-21,33H,3-4,6-7,9-10,14-15H2,(H,28,29)
InChIKeyNXYJKWZELBMOGQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.10
Rot. Bonds7

About 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile

4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile (PubChem CID 148715044) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile
PubChem CID148715044
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile
SMILESN#Cc1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1N1CC(O)C1
InChIInChI=1S/C26H28N6O3/c27-13-18-1-2-19(11-23(18)31-14-21(33)15-31)29-25-12-22(5-8-28-25)35-24-16-32(20-3-4-20)30-26(24)17-6-9-34-10-7-17/h1-2,5,8,11-12,16-17,20-21,33H,3-4,6-7,9-10,14-15H2,(H,28,29)
InChIKeyNXYJKWZELBMOGQ-UHFFFAOYSA-N
XLogP4.10
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile?
The IUPAC name of 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile (CID 148715044) is 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile.
What is the SMILES notation for 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile?
The canonical SMILES for 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile is N#Cc1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1N1CC(O)C1.
What is the InChIKey of 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile?
The InChIKey is NXYJKWZELBMOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c27-13-18-1-2-19(11-23(18)31-14-21(33)15-31)29-25-12-22(5-8-28-25)35-24-16-32(20-3-4-20)30-26(24)17-6-9-34-10-7-17/h1-2,5,8,11-12,16-17,20-21,33H,3-4,6-7,9-10,14-15H2,(H,28,29).
What are the key properties of 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile?
4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-(3-hydroxyazetidin-1-yl)benzonitrile is sourced from PubChem (CID 148715044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).