1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile

C26H25N5O3 — CID 176975426

IUPAC1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile
SMILESCC(=O)C1(c2ccccc2CCC(=C=O)NC2(C#N)CC2)CC(Oc2ccc3[nH]ncc3n2)C1
InChIInChI=1S/C26H25N5O3/c1-17(33)26(12-20(13-26)34-24-9-8-22-23(29-24)14-28-31-22)21-5-3-2-4-18(21)6-7-19(15-32)30-25(16-27)10-11-25/h2-5,8-9,14,20,30H,6-7,10-13H2,1H3,(H,28,31)
InChIKeyCMOGCHONWLFWRJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.32
Rot. Bonds9

About 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile

1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile (PubChem CID 176975426) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile
PubChem CID176975426
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile
SMILESCC(=O)C1(c2ccccc2CCC(=C=O)NC2(C#N)CC2)CC(Oc2ccc3[nH]ncc3n2)C1
InChIInChI=1S/C26H25N5O3/c1-17(33)26(12-20(13-26)34-24-9-8-22-23(29-24)14-28-31-22)21-5-3-2-4-18(21)6-7-19(15-32)30-25(16-27)10-11-25/h2-5,8-9,14,20,30H,6-7,10-13H2,1H3,(H,28,31)
InChIKeyCMOGCHONWLFWRJ-UHFFFAOYSA-N
XLogP3.32
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile (CID 176975426) is 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile is CC(=O)C1(c2ccccc2CCC(=C=O)NC2(C#N)CC2)CC(Oc2ccc3[nH]ncc3n2)C1.
What is the InChIKey of 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile?
The InChIKey is CMOGCHONWLFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17(33)26(12-20(13-26)34-24-9-8-22-23(29-24)14-28-31-22)21-5-3-2-4-18(21)6-7-19(15-32)30-25(16-27)10-11-25/h2-5,8-9,14,20,30H,6-7,10-13H2,1H3,(H,28,31).
What are the key properties of 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile?
1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile has a molecular weight of 455.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176975426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).