[5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone

C27H26FN5O2S — CID 118127301

About [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone

[5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127301) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• PubChem CID: 118127301
• Molecular Formula: C27H26FN5O2S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.18
• IUPAC Name: [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• SMILES: C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(N3CCCC3)sc2-c2cccc(F)c2)C1
• InChI: InChI=1S/C27H26FN5O2S/c1-16-12-22(25-29-20-9-8-19(35-2)14-21(20)30-25)33(15-16)26(34)23-24(17-6-5-7-18(28)13-17)36-27(31-23)32-10-3-4-11-32/h5-9,13-14,22H,1,3-4,10-12,15H2,2H3,(H,29,30)/t22-/m0/s1
• InChIKey: KMCWPNVVCHNJGY-QFIPXVFZSA-N
• XLogP: 5.58
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.58
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 [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The IUPAC name of [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118127301) is [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The canonical SMILES for [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(N3CCCC3)sc2-c2cccc(F)c2)C1.

What is the InChIKey of [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The InChIKey is KMCWPNVVCHNJGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-16-12-22(25-29-20-9-8-19(35-2)14-21(20)30-25)33(15-16)26(34)23-24(17-6-5-7-18(28)13-17)36-27(31-23)32-10-3-4-11-32/h5-9,13-14,22H,1,3-4,10-12,15H2,2H3,(H,29,30)/t22-/m0/s1.

What are the key properties of [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

[5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 503.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-fluorophenyl)-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).