5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

C27H22F2N4O — CID 57406720

IUPAC5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
InChIKeyFLNASPMZRNYEQE-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.53
Rot. Bonds4

About 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (PubChem CID 57406720) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
PubChem CID57406720
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
InChIKeyFLNASPMZRNYEQE-UHFFFAOYSA-N
XLogP4.53
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The IUPAC name of 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (CID 57406720) is 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.
What is the SMILES notation for 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The canonical SMILES for 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O.
What is the InChIKey of 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The InChIKey is FLNASPMZRNYEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32).
What are the key properties of 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one has a molecular weight of 456.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-4-fluoro-1-[3-(5-fluoro-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is sourced from PubChem (CID 57406720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).