1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C25H25F3N8O2 — CID 129245918

About 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245918) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245918
• Molecular Formula: C25H25F3N8O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C25H25F3N8O2/c26-25(27,28)13-21(37)36-9-7-35(8-10-36)14-15-5-6-29-20(11-15)32-24-30-18-4-3-17(12-19(18)31-24)23-33-22(34-38-23)16-1-2-16/h3-6,11-12,16H,1-2,7-10,13-14H2,(H2,29,30,31,32)
• InChIKey: NLHGPDUHURNAHF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245918) is 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1.

What is the InChIKey of 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is NLHGPDUHURNAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c26-25(27,28)13-21(37)36-9-7-35(8-10-36)14-15-5-6-29-20(11-15)32-24-30-18-4-3-17(12-19(18)31-24)23-33-22(34-38-23)16-1-2-16/h3-6,11-12,16H,1-2,7-10,13-14H2,(H2,29,30,31,32).

What are the key properties of 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 526.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).