2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile

C26H18FN5O — CID 46202414

IUPAC2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile
SMILESCOc1cc(C2(c3cccc(-c4cc(C#N)ccn4)c3)N=C(N)c3c(F)cccc32)ccn1
InChIInChI=1S/C26H18FN5O/c1-33-23-14-19(9-11-31-23)26(20-6-3-7-21(27)24(20)25(29)32-26)18-5-2-4-17(13-18)22-12-16(15-28)8-10-30-22/h2-14H,1H3,(H2,29,32)
InChIKeyPXITVWWTDHUDOP-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.17
Rot. Bonds4

About 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile

2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 46202414) has the molecular formula C26H18FN5O and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile
PubChem CID46202414
Molecular FormulaC26H18FN5O
Molecular Weight435.46 g/mol
Exact Mass435.15
IUPAC Name2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile
SMILESCOc1cc(C2(c3cccc(-c4cc(C#N)ccn4)c3)N=C(N)c3c(F)cccc32)ccn1
InChIInChI=1S/C26H18FN5O/c1-33-23-14-19(9-11-31-23)26(20-6-3-7-21(27)24(20)25(29)32-26)18-5-2-4-17(13-18)22-12-16(15-28)8-10-30-22/h2-14H,1H3,(H2,29,32)
InChIKeyPXITVWWTDHUDOP-UHFFFAOYSA-N
XLogP4.17
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile (CID 46202414) is 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile is COc1cc(C2(c3cccc(-c4cc(C#N)ccn4)c3)N=C(N)c3c(F)cccc32)ccn1.
What is the InChIKey of 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is PXITVWWTDHUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O/c1-33-23-14-19(9-11-31-23)26(20-6-3-7-21(27)24(20)25(29)32-26)18-5-2-4-17(13-18)22-12-16(15-28)8-10-30-22/h2-14H,1H3,(H2,29,32).
What are the key properties of 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile?
2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 435.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 46202414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).