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

C30H35F2N7O2 — CID 177184711

IUPAC6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
SMILESCCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C30H35F2N7O2/c1-7-38-17-18(16-33-38)20-14-22-23(15-21(20)27(31)32)39(28(34-22)30(2,3)4)19-12-24-26(36(6)29(40)35(24)5)25(13-19)37-8-10-41-11-9-37/h12-17,27H,7-11H2,1-6H3
InChIKeyYLKWRIPOOIHBCO-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.17
Rot. Bonds5

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (PubChem CID 177184711) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-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-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
PubChem CID177184711
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
SMILESCCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C30H35F2N7O2/c1-7-38-17-18(16-33-38)20-14-22-23(15-21(20)27(31)32)39(28(34-22)30(2,3)4)19-12-24-26(36(6)29(40)35(24)5)25(13-19)37-8-10-41-11-9-37/h12-17,27H,7-11H2,1-6H3
InChIKeyYLKWRIPOOIHBCO-UHFFFAOYSA-N
XLogP5.17
TPSA75.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate
CID 177184698
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
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
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
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
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one
CID 177184765
4-[3-(1-ethylpyrazol-4-yl)-2-methylimidazo[1,2-c]pyrimidin-8-yl]morpholine
CID 71138631

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-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-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (CID 177184711) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is CCn1cc(-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-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The InChIKey is YLKWRIPOOIHBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-7-38-17-18(16-33-38)20-14-22-23(15-21(20)27(31)32)39(28(34-22)30(2,3)4)19-12-24-26(36(6)29(40)35(24)5)25(13-19)37-8-10-41-11-9-37/h12-17,27H,7-11H2,1-6H3.
What are the key properties of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one has a molecular weight of 563.65 g/mol, XLogP of 5.17, 5 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-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 177184711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).