(E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane

C28H33F2N3O4 — CID 169163663

About (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane

(E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane (PubChem CID 169163663) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane.

Molecular Properties

• Compound Name: (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane
• PubChem CID: 169163663
• Molecular Formula: C28H33F2N3O4
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane
• SMILES: C=C(O/C(C(=O)N1CCc2[nH]cnc2C1c1oc2ccccc2c1C1CC1)=C(\C)C(F)F)C(C)O.CC
• InChI: InChI=1S/C26H27F2N3O4.C2H6/c1-13(25(27)28)23(34-15(3)14(2)32)26(33)31-11-10-18-21(30-12-29-18)22(31)24-20(16-8-9-16)17-6-4-5-7-19(17)35-24;1-2/h4-7,12,14,16,22,25,32H,3,8-11H2,1-2H3,(H,29,30);1-2H3/b23-13+
• InChIKey: JYXCMUZQJFYVLT-PUZWSPMBSA-N
• XLogP: 5.98
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane?

The IUPAC name of (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane (CID 169163663) is (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane.

What is the SMILES notation for (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane?

The canonical SMILES for (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane is C=C(O/C(C(=O)N1CCc2[nH]cnc2C1c1oc2ccccc2c1C1CC1)=C(\C)C(F)F)C(C)O.CC.

What is the InChIKey of (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane?

The InChIKey is JYXCMUZQJFYVLT-PUZWSPMBSA-N. The full InChI is InChI=1S/C26H27F2N3O4.C2H6/c1-13(25(27)28)23(34-15(3)14(2)32)26(33)31-11-10-18-21(30-12-29-18)22(31)24-20(16-8-9-16)17-6-4-5-7-19(17)35-24;1-2/h4-7,12,14,16,22,25,32H,3,8-11H2,1-2H3,(H,29,30);1-2H3/b23-13+;.

What are the key properties of (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane?

(E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane has a molecular weight of 513.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(3-cyclopropyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-difluoro-2-(3-hydroxybut-1-en-2-yloxy)-3-methylbut-2-en-1-one;ethane is sourced from PubChem (CID 169163663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).