methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate

C31H32F3N5O4 — CID 86667917

About methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate

methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate (PubChem CID 86667917) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate
• PubChem CID: 86667917
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H32F3N5O4/c1-42-30(41)27(38-17-15-37(16-18-38)20-22-7-3-2-4-8-22)19-35-29(40)23-10-12-24(13-11-23)43-21-25-26-9-5-6-14-39(26)36-28(25)31(32,33)34/h2-14,27H,15-21H2,1H3,(H,35,40)/t27-/m0/s1
• InChIKey: YCCGSTBYSXUTFQ-MHZLTWQESA-N
• XLogP: 4.02
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate (CID 86667917) is methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate?

The InChIKey is YCCGSTBYSXUTFQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-42-30(41)27(38-17-15-37(16-18-38)20-22-7-3-2-4-8-22)19-35-29(40)23-10-12-24(13-11-23)43-21-25-26-9-5-6-14-39(26)36-28(25)31(32,33)34/h2-14,27H,15-21H2,1H3,(H,35,40)/t27-/m0/s1.

What are the key properties of methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate?

methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate has a molecular weight of 595.62 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 86667917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).