4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile

C29H29FN8O — CID 118647533

IUPAC4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3F)n(C)c(=O)n4C)n3cncc23)CC1
InChIInChI=1S/C29H29FN8O/c1-34(2)20-11-13-37(14-12-20)28-23-16-32-17-38(23)26(25(33-28)19-7-5-18(15-31)6-8-19)21-9-10-22-27(24(21)30)36(4)29(39)35(22)3/h5-10,16-17,20H,11-14H2,1-4H3
InChIKeyLRFOTIOPYNIABS-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.79
Rot. Bonds4

About 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 118647533) has the molecular formula C29H29FN8O and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID118647533
Molecular FormulaC29H29FN8O
Molecular Weight524.60 g/mol
Exact Mass524.24
IUPAC Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3F)n(C)c(=O)n4C)n3cncc23)CC1
InChIInChI=1S/C29H29FN8O/c1-34(2)20-11-13-37(14-12-20)28-23-16-32-17-38(23)26(25(33-28)19-7-5-18(15-31)6-8-19)21-9-10-22-27(24(21)30)36(4)29(39)35(22)3/h5-10,16-17,20H,11-14H2,1-4H3
InChIKeyLRFOTIOPYNIABS-UHFFFAOYSA-N
XLogP3.79
TPSA87.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (CID 118647533) is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3F)n(C)c(=O)n4C)n3cncc23)CC1.
What is the InChIKey of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is LRFOTIOPYNIABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O/c1-34(2)20-11-13-37(14-12-20)28-23-16-32-17-38(23)26(25(33-28)19-7-5-18(15-31)6-8-19)21-9-10-22-27(24(21)30)36(4)29(39)35(22)3/h5-10,16-17,20H,11-14H2,1-4H3.
What are the key properties of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 524.60 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118647533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).