1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile

C28H35F2N5 — CID 146228807

IUPAC1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile
SMILESC=C(c1ccc(-c2cnc(CCC3CCN(CC(C)(C)F)CC3)cn2)cc1F)N1CCC(C#N)C1
InChIInChI=1S/C28H35F2N5/c1-20(35-13-10-22(15-31)18-35)25-7-5-23(14-26(25)29)27-17-32-24(16-33-27)6-4-21-8-11-34(12-9-21)19-28(2,3)30/h5,7,14,16-17,21-22H,1,4,6,8-13,18-19H2,2-3H3
InChIKeyIJZDANWSKSQGRS-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.49
Rot. Bonds8

About 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile

1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile (PubChem CID 146228807) has the molecular formula C28H35F2N5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile
PubChem CID146228807
Molecular FormulaC28H35F2N5
Molecular Weight479.62 g/mol
Exact Mass479.29
IUPAC Name1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile
SMILESC=C(c1ccc(-c2cnc(CCC3CCN(CC(C)(C)F)CC3)cn2)cc1F)N1CCC(C#N)C1
InChIInChI=1S/C28H35F2N5/c1-20(35-13-10-22(15-31)18-35)25-7-5-23(14-26(25)29)27-17-32-24(16-33-27)6-4-21-8-11-34(12-9-21)19-28(2,3)30/h5,7,14,16-17,21-22H,1,4,6,8-13,18-19H2,2-3H3
InChIKeyIJZDANWSKSQGRS-UHFFFAOYSA-N
XLogP5.49
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile (CID 146228807) is 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile is C=C(c1ccc(-c2cnc(CCC3CCN(CC(C)(C)F)CC3)cn2)cc1F)N1CCC(C#N)C1.
What is the InChIKey of 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile?
The InChIKey is IJZDANWSKSQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5/c1-20(35-13-10-22(15-31)18-35)25-7-5-23(14-26(25)29)27-17-32-24(16-33-27)6-4-21-8-11-34(12-9-21)19-28(2,3)30/h5,7,14,16-17,21-22H,1,4,6,8-13,18-19H2,2-3H3.
What are the key properties of 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile?
1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile has a molecular weight of 479.62 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-[5-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]pyrazin-2-yl]phenyl]ethenyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 146228807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).