5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

C30H24F2N4O — CID 71453617

IUPAC5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1
InChIInChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
InChIKeyMAXMBSSGZYMDKT-PMERELPUSA-N
MW494.55 g/mol
LogP4.90
Rot. Bonds4

About 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (PubChem CID 71453617) has the molecular formula C30H24F2N4O and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
PubChem CID71453617
Molecular FormulaC30H24F2N4O
Molecular Weight494.55 g/mol
Exact Mass494.19
IUPAC Name5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1
InChIInChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
InChIKeyMAXMBSSGZYMDKT-PMERELPUSA-N
XLogP4.90
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The IUPAC name of 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (CID 71453617) is 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.
What is the SMILES notation for 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The canonical SMILES for 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1.
What is the InChIKey of 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The InChIKey is MAXMBSSGZYMDKT-PMERELPUSA-N. The full InChI is InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1.
What are the key properties of 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one has a molecular weight of 494.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is sourced from PubChem (CID 71453617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).