(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H26N4O3 — CID 120931348

About (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120931348) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• PubChem CID: 120931348
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc2oc(C(C)NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)c(C)c2c1
• InChI: InChI=1S/C21H26N4O3/c1-12-16-7-15(27-4)5-6-19(16)28-20(12)13(2)24-21(26)18-10-22-9-17(18)14-8-23-25(3)11-14/h5-8,11,13,17-18,22H,9-10H2,1-4H3,(H,24,26)/t13?,17-,18+/m1/s1
• InChIKey: OXECDMLNROWXAB-YMSDKTMASA-N
• XLogP: 2.66
• TPSA: 81.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120931348) is (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccc2oc(C(C)NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)c(C)c2c1.

What is the InChIKey of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The InChIKey is OXECDMLNROWXAB-YMSDKTMASA-N. The full InChI is InChI=1S/C21H26N4O3/c1-12-16-7-15(27-4)5-6-19(16)28-20(12)13(2)24-21(26)18-10-22-9-17(18)14-8-23-25(3)11-14/h5-8,11,13,17-18,22H,9-10H2,1-4H3,(H,24,26)/t13?,17-,18+/m1/s1.

What are the key properties of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120931348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).