2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide

C26H26F3N5O4 — CID 134083171

About 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide

2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 134083171) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
• PubChem CID: 134083171
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)c3ccccn3)CC2)n1Cc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N5O4/c1-17-20(24(30)36)14-22(34(17)15-18-5-4-6-19(13-18)38-26(27,28)29)23(35)16-32-9-11-33(12-10-32)25(37)21-7-2-3-8-31-21/h2-8,13-14H,9-12,15-16H2,1H3,(H2,30,36)
• InChIKey: VEKNPMVFCKHTJS-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 110.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?

The IUPAC name of 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (CID 134083171) is 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.

What is the SMILES notation for 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?

The canonical SMILES for 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)c3ccccn3)CC2)n1Cc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?

The InChIKey is VEKNPMVFCKHTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-17-20(24(30)36)14-22(34(17)15-18-5-4-6-19(13-18)38-26(27,28)29)23(35)16-32-9-11-33(12-10-32)25(37)21-7-2-3-8-31-21/h2-8,13-14H,9-12,15-16H2,1H3,(H2,30,36).

What are the key properties of 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?

2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134083171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).