1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one

C26H24F3N9O2 — CID 155729347

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one (PubChem CID 155729347) has the molecular formula C26H24F3N9O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one
• PubChem CID: 155729347
• Molecular Formula: C26H24F3N9O2
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one
• SMILES: CN1CCN(c2ncc(-c3cc4c(cc3F)n(Cc3ccc(-c5nnc(C(F)F)o5)cn3)c(=O)n4C)cn2)CC1
• InChI: InChI=1S/C26H24F3N9O2/c1-35-5-7-37(8-6-35)25-31-12-16(13-32-25)18-9-20-21(10-19(18)27)38(26(39)36(20)2)14-17-4-3-15(11-30-17)23-33-34-24(40-23)22(28)29/h3-4,9-13,22H,5-8,14H2,1-2H3
• InChIKey: NPUBEVGUKASSAE-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 111.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one?

The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one (CID 155729347) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one.

What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one?

The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one is CN1CCN(c2ncc(-c3cc4c(cc3F)n(Cc3ccc(-c5nnc(C(F)F)o5)cn3)c(=O)n4C)cn2)CC1.

What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one?

The InChIKey is NPUBEVGUKASSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9O2/c1-35-5-7-37(8-6-35)25-31-12-16(13-32-25)18-9-20-21(10-19(18)27)38(26(39)36(20)2)14-17-4-3-15(11-30-17)23-33-34-24(40-23)22(28)29/h3-4,9-13,22H,5-8,14H2,1-2H3.

What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one?

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one has a molecular weight of 551.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzimidazol-2-one is sourced from PubChem (CID 155729347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).