6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one

C29H33F2N7O2 — CID 177184898

IUPAC6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C29H33F2N7O2/c1-29(2,3)27-33-21-13-19(17-15-32-34(4)16-17)20(26(30)31)14-22(21)38(27)18-11-23-25(36(6)28(39)35(23)5)24(12-18)37-7-9-40-10-8-37/h11-16,26H,7-10H2,1-6H3
InChIKeyZWHUMYRUJZSJPI-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.69
Rot. Bonds4

About 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (PubChem CID 177184898) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
PubChem CID177184898
Molecular FormulaC29H33F2N7O2
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Name6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C29H33F2N7O2/c1-29(2,3)27-33-21-13-19(17-15-32-34(4)16-17)20(26(30)31)14-22(21)38(27)18-11-23-25(36(6)28(39)35(23)5)24(12-18)37-7-9-40-10-8-37/h11-16,26H,7-10H2,1-6H3
InChIKeyZWHUMYRUJZSJPI-UHFFFAOYSA-N
XLogP4.69
TPSA75.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
CID 177184711
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184813
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184592
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184872
6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184934
methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate
CID 177184698
6-[6-fluoro-2-(2-fluoropropan-2-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184686
6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-1,3-dimethylbenzimidazol-2-one
CID 138618710
2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile
CID 177184498
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184658
4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177184851
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
CID 177184912

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (CID 177184898) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one.
What is the SMILES notation for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1.
What is the InChIKey of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The InChIKey is ZWHUMYRUJZSJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-29(2,3)27-33-21-13-19(17-15-32-34(4)16-17)20(26(30)31)14-22(21)38(27)18-11-23-25(36(6)28(39)35(23)5)24(12-18)37-7-9-40-10-8-37/h11-16,26H,7-10H2,1-6H3.
What are the key properties of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one has a molecular weight of 549.63 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 177184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).