4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile

C29H28F2N8 — CID 118647486

IUPAC4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)nc(C(F)F)n4C)n3cncc23)CC1
InChIInChI=1S/C29H28F2N8/c1-36(2)21-10-12-38(13-11-21)28-24-16-33-17-39(24)26(25(35-28)19-6-4-18(15-32)5-7-19)20-8-9-23-22(14-20)34-29(27(30)31)37(23)3/h4-9,14,16-17,21,27H,10-13H2,1-3H3
InChIKeyNJWPZNMGQQAGII-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.29
Rot. Bonds5

About 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile

4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 118647486) has the molecular formula C29H28F2N8 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID118647486
Molecular FormulaC29H28F2N8
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)nc(C(F)F)n4C)n3cncc23)CC1
InChIInChI=1S/C29H28F2N8/c1-36(2)21-10-12-38(13-11-21)28-24-16-33-17-39(24)26(25(35-28)19-6-4-18(15-32)5-7-19)20-8-9-23-22(14-20)34-29(27(30)31)37(23)3/h4-9,14,16-17,21,27H,10-13H2,1-3H3
InChIKeyNJWPZNMGQQAGII-UHFFFAOYSA-N
XLogP5.29
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile (CID 118647486) is 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)nc(C(F)F)n4C)n3cncc23)CC1.
What is the InChIKey of 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is NJWPZNMGQQAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8/c1-36(2)21-10-12-38(13-11-21)28-24-16-33-17-39(24)26(25(35-28)19-6-4-18(15-32)5-7-19)20-8-9-23-22(14-20)34-29(27(30)31)37(23)3/h4-9,14,16-17,21,27H,10-13H2,1-3H3.
What are the key properties of 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 526.60 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118647486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).