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

C22H28N4O2 — CID 120932359

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

(3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120932359) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• PubChem CID: 120932359
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• SMILES: Cc1c(C(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)C)oc2ccccc12
• InChI: InChI=1S/C22H28N4O2/c1-13(2)20(21-14(3)16-7-5-6-8-19(16)28-21)25-22(27)18-11-23-10-17(18)15-9-24-26(4)12-15/h5-9,12-13,17-18,20,23H,10-11H2,1-4H3,(H,25,27)/t17-,18+,20?/m1/s1
• InChIKey: WMSREHAUCMVUCJ-ZOVQDZKKSA-N
• XLogP: 3.29
• TPSA: 72.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120932359) is (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1c(C(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)C)oc2ccccc12.

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

The InChIKey is WMSREHAUCMVUCJ-ZOVQDZKKSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-13(2)20(21-14(3)16-7-5-6-8-19(16)28-21)25-22(27)18-11-23-10-17(18)15-9-24-26(4)12-15/h5-9,12-13,17-18,20,23H,10-11H2,1-4H3,(H,25,27)/t17-,18+,20?/m1/s1.

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

(3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120932359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).