6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile

C26H30N6O3 — CID 175020839

IUPAC6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(Nc1cc(Oc2cn(C3CC3)nc2C2CCOCC2)ccn1)N1CC(O)C1
InChIInChI=1S/C26H30N6O3/c27-14-19-3-1-2-9-26(19,31-15-21(33)16-31)29-24-13-22(6-10-28-24)35-23-17-32(20-4-5-20)30-25(23)18-7-11-34-12-8-18/h1-3,6,9-10,13,17-21,33H,4-5,7-8,11-12,15-16H2,(H,28,29)
InChIKeyDZFJUOXTSXECDA-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.35
Rot. Bonds7

About 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile

6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175020839) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID175020839
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(Nc1cc(Oc2cn(C3CC3)nc2C2CCOCC2)ccn1)N1CC(O)C1
InChIInChI=1S/C26H30N6O3/c27-14-19-3-1-2-9-26(19,31-15-21(33)16-31)29-24-13-22(6-10-28-24)35-23-17-32(20-4-5-20)30-25(23)18-7-11-34-12-8-18/h1-3,6,9-10,13,17-21,33H,4-5,7-8,11-12,15-16H2,(H,28,29)
InChIKeyDZFJUOXTSXECDA-UHFFFAOYSA-N
XLogP3.35
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 175020839) is 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=CC1(Nc1cc(Oc2cn(C3CC3)nc2C2CCOCC2)ccn1)N1CC(O)C1.
What is the InChIKey of 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is DZFJUOXTSXECDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c27-14-19-3-1-2-9-26(19,31-15-21(33)16-31)29-24-13-22(6-10-28-24)35-23-17-32(20-4-5-20)30-25(23)18-7-11-34-12-8-18/h1-3,6,9-10,13,17-21,33H,4-5,7-8,11-12,15-16H2,(H,28,29).
What are the key properties of 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 474.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-6-(3-hydroxyazetidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).