5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile

C28H22FN5O — CID 57406719

IUPAC5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile
SMILESCCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)
InChIKeyVAUWUKVZPXCDOH-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.26
Rot. Bonds4

About 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile

5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 57406719) has the molecular formula C28H22FN5O and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile
PubChem CID57406719
Molecular FormulaC28H22FN5O
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile
SMILESCCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)
InChIKeyVAUWUKVZPXCDOH-UHFFFAOYSA-N
XLogP4.26
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile (CID 57406719) is 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile is CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O.
What is the InChIKey of 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is VAUWUKVZPXCDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33).
What are the key properties of 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile?
5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 463.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 57406719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).