1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane

C33H41F3N8O4 — CID 178013730

About 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane

1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 178013730) has the molecular formula C33H41F3N8O4 and a molecular weight of 670.74 g/mol. Its IUPAC name is 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane
• PubChem CID: 178013730
• Molecular Formula: C33H41F3N8O4
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.32
• IUPAC Name: 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CC(CN2CCC(n3nnc(-c4cc(OC(CO)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)(OC)C1.CC
• InChI: InChI=1S/C31H35F3N8O4.C2H6/c1-4-27(44)40-16-31(17-40,45-3)15-39-9-7-22(8-10-39)42-19(2)28(37-38-42)20-11-24-29(41(18-36-24)30(33)34)25(12-20)46-26(14-43)23-6-5-21(32)13-35-23;1-2/h4-6,11-13,18,22,26,30,43H,1,7-10,14-17H2,2-3H3;1-2H3
• InChIKey: MSHDGUQNELFLOJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane (CID 178013730) is 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane.

What is the SMILES notation for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane?

The canonical SMILES for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CC(CN2CCC(n3nnc(-c4cc(OC(CO)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)(OC)C1.CC.

What is the InChIKey of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane?

The InChIKey is MSHDGUQNELFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O4.C2H6/c1-4-27(44)40-16-31(17-40,45-3)15-39-9-7-22(8-10-39)42-19(2)28(37-38-42)20-11-24-29(41(18-36-24)30(33)34)25(12-20)46-26(14-43)23-6-5-21(32)13-35-23;1-2/h4-6,11-13,18,22,26,30,43H,1,7-10,14-17H2,2-3H3;1-2H3.

What are the key properties of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane?

1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 670.74 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-methoxyazetidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 178013730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).