2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone

C27H27F3N8O — CID 129261710

About 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone

2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 129261710) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 129261710
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
• SMILES: O=C(CC1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(C(F)(F)F)n5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C27H27F3N8O/c28-27(29,30)25-32-8-6-20(33-25)19-3-4-21-22(15-19)35-26(34-21)36-23-13-18(5-7-31-23)16-37-9-11-38(12-10-37)24(39)14-17-1-2-17/h3-8,13,15,17H,1-2,9-12,14,16H2,(H2,31,34,35,36)
• InChIKey: DYRYEIWYQMNRIS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 129261710) is 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone is O=C(CC1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(C(F)(F)F)n5)cc4[nH]3)c2)CC1.

What is the InChIKey of 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is DYRYEIWYQMNRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c28-27(29,30)25-32-8-6-20(33-25)19-3-4-21-22(15-19)35-26(34-21)36-23-13-18(5-7-31-23)16-37-9-11-38(12-10-37)24(39)14-17-1-2-17/h3-8,13,15,17H,1-2,9-12,14,16H2,(H2,31,34,35,36).

What are the key properties of 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?

2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 536.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129261710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).