(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide

C26H27N5O2 — CID 126568668

About (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568668) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 126568668
• Molecular Formula: C26H27N5O2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.22
• IUPAC Name: (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC3CC2CO3)cc1
• InChI: InChI=1S/C26H27N5O2/c32-26(29-21-4-1-18(2-5-21)14-30-16-24-11-23(30)17-33-24)8-3-19-12-27-10-9-25(19)20-13-28-31(15-20)22-6-7-22/h1-5,8-10,12-13,15,22-24H,6-7,11,14,16-17H2,(H,29,32)/b8-3+
• InChIKey: HUKOPIUVSYNTMX-FPYGCLRLSA-N
• XLogP: 3.90
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide (CID 126568668) is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC3CC2CO3)cc1.

What is the InChIKey of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is HUKOPIUVSYNTMX-FPYGCLRLSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-26(29-21-4-1-18(2-5-21)14-30-16-24-11-23(30)17-33-24)8-3-19-12-27-10-9-25(19)20-13-28-31(15-20)22-6-7-22/h1-5,8-10,12-13,15,22-24H,6-7,11,14,16-17H2,(H,29,32)/b8-3+.

What are the key properties of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 441.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).