SURCKAGHZNYZKR-WBMJQRKESA-N

C₂₀H₁₇F₃N₆ — CID 74762859

About SURCKAGHZNYZKR-WBMJQRKESA-N

SURCKAGHZNYZKR-WBMJQRKESA-N (PubChem CID 74762859) has the molecular formula C₂₀H₁₇F₃N₆ and a molecular weight of 398.39 g/mol. Its IUPAC name is (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine.

Molecular Properties

• Compound Name: SURCKAGHZNYZKR-WBMJQRKESA-N
• PubChem CID: 74762859
• Molecular Formula: C₂₀H₁₇F₃N₆
• Molecular Weight: 398.39 g/mol
• Exact Mass: 398.15
• IUPAC Name: (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine
• SMILES: Cc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C4)n[nH]1
• InChI: InChI=1S/C20H17F3N6/c1-9-25-20(28-27-9)10-2-3-29-18-8-16(24)12(6-17(18)26-19(29)4-10)11-5-14(22)15(23)7-13(11)21/h2-5,7,12,16H,6,8,24H2,1H3,(H,25,27,28)/t12-,16+/m1/s1
• InChIKey: SURCKAGHZNYZKR-WBMJQRKESA-N
• XLogP: 3.05
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.39
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SURCKAGHZNYZKR-WBMJQRKESA-N?

The IUPAC name of SURCKAGHZNYZKR-WBMJQRKESA-N (CID 74762859) is (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine.

What is the SMILES notation for SURCKAGHZNYZKR-WBMJQRKESA-N?

The canonical SMILES for SURCKAGHZNYZKR-WBMJQRKESA-N is Cc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C4)n[nH]1.

What is the InChIKey of SURCKAGHZNYZKR-WBMJQRKESA-N?

The InChIKey is SURCKAGHZNYZKR-WBMJQRKESA-N. The full InChI is InChI=1S/C20H17F3N6/c1-9-25-20(28-27-9)10-2-3-29-18-8-16(24)12(6-17(18)26-19(29)4-10)11-5-14(22)15(23)7-13(11)21/h2-5,7,12,16H,6,8,24H2,1H3,(H,25,27,28)/t12-,16+/m1/s1.

What are the key properties of SURCKAGHZNYZKR-WBMJQRKESA-N?

SURCKAGHZNYZKR-WBMJQRKESA-N has a molecular weight of 398.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SURCKAGHZNYZKR-WBMJQRKESA-N is sourced from PubChem (CID 74762859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 74762859 — identifiers, structure, computed properties (public domain)

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