(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H26N4O2 — CID 120920029

About (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120920029) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• PubChem CID: 120920029
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• SMILES: CCc1oc2ccccc2c1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
• InChI: InChI=1S/C21H26N4O2/c1-4-19-18(15-7-5-6-8-20(15)27-19)13-24(2)21(26)17-11-22-10-16(17)14-9-23-25(3)12-14/h5-9,12,16-17,22H,4,10-11,13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: UVIAHOWRTLOHOX-SJORKVTESA-N
• XLogP: 2.69
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120920029) is (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCc1oc2ccccc2c1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.

What is the InChIKey of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The InChIKey is UVIAHOWRTLOHOX-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-19-18(15-7-5-6-8-20(15)27-19)13-24(2)21(26)17-11-22-10-16(17)14-9-23-25(3)12-14/h5-9,12,16-17,22H,4,10-11,13H2,1-3H3/t16-,17+/m1/s1.

What are the key properties of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120920029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).