7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one

C18H12F5N5O — CID 68893673

IUPAC7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
SMILESO=c1cc(Cn2c(CCC(F)(F)F)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C18H12F5N5O/c19-11-2-1-10-9(7-13(29)27-15(10)14(11)20)8-28-12(3-4-18(21,22)23)26-16-17(28)25-6-5-24-16/h1-2,5-7H,3-4,8H2,(H,27,29)
InChIKeyYKHCOEMTTLJWRK-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.49
Rot. Bonds4

About 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one

7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one (PubChem CID 68893673) has the molecular formula C18H12F5N5O and a molecular weight of 409.32 g/mol. Its IUPAC name is 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
PubChem CID68893673
Molecular FormulaC18H12F5N5O
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
SMILESO=c1cc(Cn2c(CCC(F)(F)F)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C18H12F5N5O/c19-11-2-1-10-9(7-13(29)27-15(10)14(11)20)8-28-12(3-4-18(21,22)23)26-16-17(28)25-6-5-24-16/h1-2,5-7H,3-4,8H2,(H,27,29)
InChIKeyYKHCOEMTTLJWRK-UHFFFAOYSA-N
XLogP3.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one (CID 68893673) is 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one is O=c1cc(Cn2c(CCC(F)(F)F)nc3nccnc32)c2ccc(F)c(F)c2[nH]1.
What is the InChIKey of 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The InChIKey is YKHCOEMTTLJWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N5O/c19-11-2-1-10-9(7-13(29)27-15(10)14(11)20)8-28-12(3-4-18(21,22)23)26-16-17(28)25-6-5-24-16/h1-2,5-7H,3-4,8H2,(H,27,29).
What are the key properties of 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one has a molecular weight of 409.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-[[2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 68893673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).