3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol

C21H12F7N3O — CID 142401428

IUPAC3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
SMILESCc1nc2cnc(-c3cccc(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
InChIInChI=1S/C21H12F7N3O/c1-10-19(18-14(22)6-13(32)7-15(18)23)31-9-16(29-8-17(31)30-10)11-3-2-4-12(5-11)20(24,25)21(26,27)28/h2-9,32H,1H3
InChIKeySKWVYWISDSZRAU-UHFFFAOYSA-N
MW455.33 g/mol
LogP6.01
Rot. Bonds3

About 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol

3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol (PubChem CID 142401428) has the molecular formula C21H12F7N3O and a molecular weight of 455.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
PubChem CID142401428
Molecular FormulaC21H12F7N3O
Molecular Weight455.33 g/mol
Exact Mass455.09
IUPAC Name3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
SMILESCc1nc2cnc(-c3cccc(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
InChIInChI=1S/C21H12F7N3O/c1-10-19(18-14(22)6-13(32)7-15(18)23)31-9-16(29-8-17(31)30-10)11-3-2-4-12(5-11)20(24,25)21(26,27)28/h2-9,32H,1H3
InChIKeySKWVYWISDSZRAU-UHFFFAOYSA-N
XLogP6.01
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol?
The IUPAC name of 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol (CID 142401428) is 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol?
The canonical SMILES for 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol is Cc1nc2cnc(-c3cccc(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol?
The InChIKey is SKWVYWISDSZRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7N3O/c1-10-19(18-14(22)6-13(32)7-15(18)23)31-9-16(29-8-17(31)30-10)11-3-2-4-12(5-11)20(24,25)21(26,27)28/h2-9,32H,1H3.
What are the key properties of 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol?
3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol has a molecular weight of 455.33 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-methyl-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol is sourced from PubChem (CID 142401428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).