8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one

C22H15F5N4O — CID 25211209

IUPAC8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CN(Cc2cc(F)ccc2C(F)(F)F)c2cnccn2)c2cccc(F)c2[nH]1
InChIInChI=1S/C22H15F5N4O/c23-15-4-5-17(22(25,26)27)14(8-15)12-31(19-10-28-6-7-29-19)11-13-9-20(32)30-21-16(13)2-1-3-18(21)24/h1-10H,11-12H2,(H,30,32)
InChIKeyGBDVWBDEKFAUDW-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.82
Rot. Bonds5

About 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one

8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one (PubChem CID 25211209) has the molecular formula C22H15F5N4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one
PubChem CID25211209
Molecular FormulaC22H15F5N4O
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CN(Cc2cc(F)ccc2C(F)(F)F)c2cnccn2)c2cccc(F)c2[nH]1
InChIInChI=1S/C22H15F5N4O/c23-15-4-5-17(22(25,26)27)14(8-15)12-31(19-10-28-6-7-29-19)11-13-9-20(32)30-21-16(13)2-1-3-18(21)24/h1-10H,11-12H2,(H,30,32)
InChIKeyGBDVWBDEKFAUDW-UHFFFAOYSA-N
XLogP4.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one (CID 25211209) is 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one is O=c1cc(CN(Cc2cc(F)ccc2C(F)(F)F)c2cnccn2)c2cccc(F)c2[nH]1.
What is the InChIKey of 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one?
The InChIKey is GBDVWBDEKFAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O/c23-15-4-5-17(22(25,26)27)14(8-15)12-31(19-10-28-6-7-29-19)11-13-9-20(32)30-21-16(13)2-1-3-18(21)24/h1-10H,11-12H2,(H,30,32).
What are the key properties of 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one?
8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one has a molecular weight of 446.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 25211209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).