4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide

C33H41N5O4 — CID 171086425

About 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide

4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide (PubChem CID 171086425) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide
• PubChem CID: 171086425
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide
• SMILES: CCN1C=CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(OCCOC)cc(-c4cc(C(=O)N(C)C)n(C)c4)c3)c2)C=C1
• InChI: InChI=1S/C33H41N5O4/c1-8-37-11-13-38(14-12-37)28-10-9-23(2)30(21-28)32(39)34-24(3)25-17-26(19-29(18-25)42-16-15-41-7)27-20-31(36(6)22-27)33(40)35(4)5/h9-14,17-22,24H,8,15-16H2,1-7H3,(H,34,39)/t24-/m1/s1
• InChIKey: WIRMXHQJTFBRSX-XMMPIXPASA-N
• XLogP: 5.30
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide?

The IUPAC name of 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide (CID 171086425) is 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide?

The canonical SMILES for 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide is CCN1C=CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(OCCOC)cc(-c4cc(C(=O)N(C)C)n(C)c4)c3)c2)C=C1.

What is the InChIKey of 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide?

The InChIKey is WIRMXHQJTFBRSX-XMMPIXPASA-N. The full InChI is InChI=1S/C33H41N5O4/c1-8-37-11-13-38(14-12-37)28-10-9-23(2)30(21-28)32(39)34-24(3)25-17-26(19-29(18-25)42-16-15-41-7)27-20-31(36(6)22-27)33(40)35(4)5/h9-14,17-22,24H,8,15-16H2,1-7H3,(H,34,39)/t24-/m1/s1.

What are the key properties of 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide?

4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R)-1-[[5-(4-ethylpyrazin-1-yl)-2-methylbenzoyl]amino]ethyl]-5-(2-methoxyethoxy)phenyl]-N,N,1-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 171086425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).