[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone

C23H22N6O2 — CID 118127860

About [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone (PubChem CID 118127860) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
• PubChem CID: 118127860
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
• SMILES: C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)ccc2-n2cccn2)C1
• InChI: InChI=1S/C23H22N6O2/c1-14-11-20(22-26-17-7-6-16(31-3)12-18(17)27-22)28(13-14)23(30)21-19(8-5-15(2)25-21)29-10-4-9-24-29/h4-10,12,20H,1,11,13H2,2-3H3,(H,26,27)/t20-/m0/s1
• InChIKey: MRPHUDJMPZTNKP-FQEVSTJZSA-N
• XLogP: 3.60
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?

The IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone (CID 118127860) is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone.

What is the SMILES notation for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?

The canonical SMILES for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)ccc2-n2cccn2)C1.

What is the InChIKey of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?

The InChIKey is MRPHUDJMPZTNKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-11-20(22-26-17-7-6-16(31-3)12-18(17)27-22)28(13-14)23(30)21-19(8-5-15(2)25-21)29-10-4-9-24-29/h4-10,12,20H,1,11,13H2,2-3H3,(H,26,27)/t20-/m0/s1.

What are the key properties of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone has a molecular weight of 414.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118127860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).