4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol

C23H13F8N3O — CID 137287269

IUPAC4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
SMILESOc1cc(F)c(-c2c(C3CC3)nc3cnc(-c4ccc(F)c(C(F)(F)C(F)(F)F)c4)cn23)c(F)c1
InChIInChI=1S/C23H13F8N3O/c24-14-4-3-11(5-13(14)22(27,28)23(29,30)31)17-9-34-18(8-32-17)33-20(10-1-2-10)21(34)19-15(25)6-12(35)7-16(19)26/h3-10,35H,1-2H2
InChIKeyXKQVJLQRRDECRH-UHFFFAOYSA-N
MW499.36 g/mol
LogP6.72
Rot. Bonds4

About 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol

4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol (PubChem CID 137287269) has the molecular formula C23H13F8N3O and a molecular weight of 499.36 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
PubChem CID137287269
Molecular FormulaC23H13F8N3O
Molecular Weight499.36 g/mol
Exact Mass499.09
IUPAC Name4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
SMILESOc1cc(F)c(-c2c(C3CC3)nc3cnc(-c4ccc(F)c(C(F)(F)C(F)(F)F)c4)cn23)c(F)c1
InChIInChI=1S/C23H13F8N3O/c24-14-4-3-11(5-13(14)22(27,28)23(29,30)31)17-9-34-18(8-32-17)33-20(10-1-2-10)21(34)19-15(25)6-12(35)7-16(19)26/h3-10,35H,1-2H2
InChIKeyXKQVJLQRRDECRH-UHFFFAOYSA-N
XLogP6.72
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 56.72
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 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
The IUPAC name of 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol (CID 137287269) is 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol.
What is the SMILES notation for 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
The canonical SMILES for 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol is Oc1cc(F)c(-c2c(C3CC3)nc3cnc(-c4ccc(F)c(C(F)(F)C(F)(F)F)c4)cn23)c(F)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
The InChIKey is XKQVJLQRRDECRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F8N3O/c24-14-4-3-11(5-13(14)22(27,28)23(29,30)31)17-9-34-18(8-32-17)33-20(10-1-2-10)21(34)19-15(25)6-12(35)7-16(19)26/h3-10,35H,1-2H2.
What are the key properties of 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol has a molecular weight of 499.36 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol is sourced from PubChem (CID 137287269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).