IHFHYEJFQDLFRP-KDOFPFPSSA-N

C₂₄H₂₂F₃N₅O₃ — CID 118423179

About IHFHYEJFQDLFRP-KDOFPFPSSA-N

IHFHYEJFQDLFRP-KDOFPFPSSA-N (PubChem CID 118423179) has the molecular formula C₂₄H₂₂F₃N₅O₃ and a molecular weight of 485.47 g/mol. Its IUPAC name is tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate.

Molecular Properties

• Compound Name: IHFHYEJFQDLFRP-KDOFPFPSSA-N
• PubChem CID: 118423179
• Molecular Formula: C₂₄H₂₂F₃N₅O₃
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.17
• IUPAC Name: tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1Cc2c(nc3cc(-c4ncno4)ccn23)C[C@@H]1c1cc(F)c(F)cc1F
• InChI: InChI=1S/C24H22F3N5O3/c1-24(2,3)34-23(33)31-18-10-20-19(8-14(18)13-7-16(26)17(27)9-15(13)25)30-21-6-12(4-5-32(20)21)22-28-11-29-35-22/h4-7,9,11,14,18H,8,10H2,1-3H3,(H,31,33)/t14-,18+/m1/s1
• InChIKey: IHFHYEJFQDLFRP-KDOFPFPSSA-N
• XLogP: 4.58
• TPSA: 94.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of IHFHYEJFQDLFRP-KDOFPFPSSA-N?

The IUPAC name of IHFHYEJFQDLFRP-KDOFPFPSSA-N (CID 118423179) is tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate.

What is the SMILES notation for IHFHYEJFQDLFRP-KDOFPFPSSA-N?

The canonical SMILES for IHFHYEJFQDLFRP-KDOFPFPSSA-N is CC(C)(C)OC(=O)N[C@H]1Cc2c(nc3cc(-c4ncno4)ccn23)C[C@@H]1c1cc(F)c(F)cc1F.

What is the InChIKey of IHFHYEJFQDLFRP-KDOFPFPSSA-N?

The InChIKey is IHFHYEJFQDLFRP-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-24(2,3)34-23(33)31-18-10-20-19(8-14(18)13-7-16(26)17(27)9-15(13)25)30-21-6-12(4-5-32(20)21)22-28-11-29-35-22/h4-7,9,11,14,18H,8,10H2,1-3H3,(H,31,33)/t14-,18+/m1/s1.

What are the key properties of IHFHYEJFQDLFRP-KDOFPFPSSA-N?

IHFHYEJFQDLFRP-KDOFPFPSSA-N has a molecular weight of 485.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for IHFHYEJFQDLFRP-KDOFPFPSSA-N is sourced from PubChem (CID 118423179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118423179 — identifiers, structure, computed properties (public domain)

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