(3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]

C17H11F6IN2O2 — CID 166499662

About (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]

(3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499662) has the molecular formula C17H11F6IN2O2 and a molecular weight of 516.18 g/mol. Its IUPAC name is (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

• Compound Name: (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
• PubChem CID: 166499662
• Molecular Formula: C17H11F6IN2O2
• Molecular Weight: 516.18 g/mol
• Exact Mass: 515.98
• IUPAC Name: (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
• SMILES: FC(F)OC1=CC(C(F)(F)F)=CN2C[C@@]3(N=C12)c1ccc(I)cc1OC[C@@H]3F
• InChI: InChI=1S/C17H11F6IN2O2/c18-13-6-27-11-4-9(24)1-2-10(11)16(13)7-26-5-8(17(21,22)23)3-12(14(26)25-16)28-15(19)20/h1-5,13,15H,6-7H2/t13-,16+/m0/s1
• InChIKey: XBLLRJDZVSWTAS-XJKSGUPXSA-N
• XLogP: 4.51
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.18
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?

The IUPAC name of (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] (CID 166499662) is (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine].

What is the SMILES notation for (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?

The canonical SMILES for (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] is FC(F)OC1=CC(C(F)(F)F)=CN2C[C@@]3(N=C12)c1ccc(I)cc1OC[C@@H]3F.

What is the InChIKey of (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?

The InChIKey is XBLLRJDZVSWTAS-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H11F6IN2O2/c18-13-6-27-11-4-9(24)1-2-10(11)16(13)7-26-5-8(17(21,22)23)3-12(14(26)25-16)28-15(19)20/h1-5,13,15H,6-7H2/t13-,16+/m0/s1.

What are the key properties of (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?

(3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 516.18 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-8'-(difluoromethoxy)-3-fluoro-7-iodo-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).