[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

C₂₄H₂₅FN₆O₄ — CID 118127025

About [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127025) has the molecular formula C₂₄H₂₅FN₆O₄ and a molecular weight of 480.50 g/mol. Its IUPAC name is [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118127025
• Molecular Formula: C₂₄H₂₅FN₆O₄
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.19
• IUPAC Name: [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
• SMILES: COc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3c(-n4nccn4)ccc(OC)c3F)[nH]c2cc1OC
• InChI: InChI=1S/C24H25FN6O4/c1-13-7-10-30(22(13)23-28-14-11-18(34-3)19(35-4)12-15(14)29-23)24(32)20-16(31-26-8-9-27-31)5-6-17(33-2)21(20)25/h5-6,8-9,11-13,22H,7,10H2,1-4H3,(H,28,29)/t13-,22-/m0/s1
• InChIKey: GRTCPKUAJWENQU-XMHCIUCPSA-N
• XLogP: 3.53
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (CID 118127025) is [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is COc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3c(-n4nccn4)ccc(OC)c3F)[nH]c2cc1OC.

What is the InChIKey of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?

The InChIKey is GRTCPKUAJWENQU-XMHCIUCPSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-13-7-10-30(22(13)23-28-14-11-18(34-3)19(35-4)12-15(14)29-23)24(32)20-16(31-26-8-9-27-31)5-6-17(33-2)21(20)25/h5-6,8-9,11-13,22H,7,10H2,1-4H3,(H,28,29)/t13-,22-/m0/s1.

What are the key properties of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?

[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 480.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118127025 — identifiers, structure, computed properties (public domain)

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