ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate

C25H25N5O5 — CID 139408766

About ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate

ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate (PubChem CID 139408766) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate
• PubChem CID: 139408766
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cc(C)c(C#N)cn2)cc1CNC[C@H](O)c1ccc2c(c1C)COC2=O
• InChI: InChI=1S/C25H25N5O5/c1-4-34-25(33)23-17(12-30(29-23)22-7-14(2)16(8-26)10-28-22)9-27-11-21(31)18-5-6-19-20(15(18)3)13-35-24(19)32/h5-7,10,12,21,27,31H,4,9,11,13H2,1-3H3/t21-/m0/s1
• InChIKey: WNAANOXRPOOXOI-NRFANRHFSA-N
• XLogP: 2.43
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate (CID 139408766) is ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cc(C)c(C#N)cn2)cc1CNC[C@H](O)c1ccc2c(c1C)COC2=O.

What is the InChIKey of ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate?

The InChIKey is WNAANOXRPOOXOI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-4-34-25(33)23-17(12-30(29-23)22-7-14(2)16(8-26)10-28-22)9-27-11-21(31)18-5-6-19-20(15(18)3)13-35-24(19)32/h5-7,10,12,21,27,31H,4,9,11,13H2,1-3H3/t21-/m0/s1.

What are the key properties of ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate?

ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 139408766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).