N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide

C36H35F3N8O — CID 72547161

About N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide

N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 72547161) has the molecular formula C36H35F3N8O and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 72547161
• Molecular Formula: C36H35F3N8O
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.29
• IUPAC Name: N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccc(-c3cnn(C)c3)cn12
• InChI: InChI=1S/C36H35F3N8O/c1-24-3-6-27(17-26(24)8-11-33-42-43-34-12-9-28(23-47(33)34)30-19-40-44(2)21-30)35(48)41-31-10-7-29(32(18-31)36(37,38)39)22-46-15-13-45(14-16-46)20-25-4-5-25/h3,6-7,9-10,12,17-19,21,23,25H,4-5,13-16,20,22H2,1-2H3,(H,41,48)
• InChIKey: JCQPHPWJXGKTEW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 83.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide (CID 72547161) is N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide?

The canonical SMILES for N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccc(-c3cnn(C)c3)cn12.

What is the InChIKey of N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide?

The InChIKey is JCQPHPWJXGKTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8O/c1-24-3-6-27(17-26(24)8-11-33-42-43-34-12-9-28(23-47(33)34)30-19-40-44(2)21-30)35(48)41-31-10-7-29(32(18-31)36(37,38)39)22-46-15-13-45(14-16-46)20-25-4-5-25/h3,6-7,9-10,12,17-19,21,23,25H,4-5,13-16,20,22H2,1-2H3,(H,41,48).

What are the key properties of N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide?

N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 652.73 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 72547161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).