5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile

C29H24FN5O — CID 57406539

IUPAC5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile
SMILESCc1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cn(C(C)C)c1=O
InChIInChI=1S/C29H24FN5O/c1-17(2)35-16-23(10-18(3)28(35)36)29(24-8-5-9-25(30)26(24)27(32)34-29)22-7-4-6-20(12-22)21-11-19(13-31)14-33-15-21/h4-12,14-17H,1-3H3,(H2,32,34)
InChIKeyVAKPTSUAPTVNGO-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.82
Rot. Bonds4

About 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile

5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 57406539) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile
PubChem CID57406539
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC Name5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile
SMILESCc1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cn(C(C)C)c1=O
InChIInChI=1S/C29H24FN5O/c1-17(2)35-16-23(10-18(3)28(35)36)29(24-8-5-9-25(30)26(24)27(32)34-29)22-7-4-6-20(12-22)21-11-19(13-31)14-33-15-21/h4-12,14-17H,1-3H3,(H2,32,34)
InChIKeyVAKPTSUAPTVNGO-UHFFFAOYSA-N
XLogP4.82
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.82
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-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile (CID 57406539) is 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile is Cc1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cn(C(C)C)c1=O.
What is the InChIKey of 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is VAKPTSUAPTVNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-17(2)35-16-23(10-18(3)28(35)36)29(24-8-5-9-25(30)26(24)27(32)34-29)22-7-4-6-20(12-22)21-11-19(13-31)14-33-15-21/h4-12,14-17H,1-3H3,(H2,32,34).
What are the key properties of 5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile?
5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 477.54 g/mol, XLogP of 4.82, 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-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 57406539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).