2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol

C22H13F8N3O2 — CID 142401392

IUPAC2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol
SMILESCOc1ccc(-c2c(C(F)(F)F)nc3cnc(-c4cccc(C(F)(F)C(F)(F)F)c4)cn23)cc1O
InChIInChI=1S/C22H13F8N3O2/c1-35-16-6-5-12(8-15(16)34)18-19(21(25,26)27)32-17-9-31-14(10-33(17)18)11-3-2-4-13(7-11)20(23,24)22(28,29)30/h2-10,34H,1H3
InChIKeyIJQZGKTWCNXUOQ-UHFFFAOYSA-N
MW503.35 g/mol
LogP6.45
Rot. Bonds4

About 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol

2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol (PubChem CID 142401392) has the molecular formula C22H13F8N3O2 and a molecular weight of 503.35 g/mol. Its IUPAC name is 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol
PubChem CID142401392
Molecular FormulaC22H13F8N3O2
Molecular Weight503.35 g/mol
Exact Mass503.09
IUPAC Name2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol
SMILESCOc1ccc(-c2c(C(F)(F)F)nc3cnc(-c4cccc(C(F)(F)C(F)(F)F)c4)cn23)cc1O
InChIInChI=1S/C22H13F8N3O2/c1-35-16-6-5-12(8-15(16)34)18-19(21(25,26)27)32-17-9-31-14(10-33(17)18)11-3-2-4-13(7-11)20(23,24)22(28,29)30/h2-10,34H,1H3
InChIKeyIJQZGKTWCNXUOQ-UHFFFAOYSA-N
XLogP6.45
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol?
The IUPAC name of 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol (CID 142401392) is 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol?
The canonical SMILES for 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol is COc1ccc(-c2c(C(F)(F)F)nc3cnc(-c4cccc(C(F)(F)C(F)(F)F)c4)cn23)cc1O.
What is the InChIKey of 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol?
The InChIKey is IJQZGKTWCNXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F8N3O2/c1-35-16-6-5-12(8-15(16)34)18-19(21(25,26)27)32-17-9-31-14(10-33(17)18)11-3-2-4-13(7-11)20(23,24)22(28,29)30/h2-10,34H,1H3.
What are the key properties of 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol?
2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol has a molecular weight of 503.35 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]phenol is sourced from PubChem (CID 142401392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).