6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

C30H35F2N7O3 — CID 177184702

IUPAC6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(N3CC(C)(O)C3)cc(-n3c(C(C)(C)C)nc4cc(-c5cnn(CCO)c5)c(C(F)F)cc43)cc21
InChIInChI=1S/C30H35F2N7O3/c1-29(2,3)27-34-21-11-19(17-13-33-38(14-17)7-8-40)20(26(31)32)12-22(21)39(27)18-9-23-25(36(6)28(41)35(23)5)24(10-18)37-15-30(4,42)16-37/h9-14,26,40,42H,7-8,15-16H2,1-6H3
InChIKeyWEUWLRLVHYQXPI-UHFFFAOYSA-N
MW579.65 g/mol
LogP3.88
Rot. Bonds6

About 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184702) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
PubChem CID177184702
Molecular FormulaC30H35F2N7O3
Molecular Weight579.65 g/mol
Exact Mass579.28
IUPAC Name6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(N3CC(C)(O)C3)cc(-n3c(C(C)(C)C)nc4cc(-c5cnn(CCO)c5)c(C(F)F)cc43)cc21
InChIInChI=1S/C30H35F2N7O3/c1-29(2,3)27-34-21-11-19(17-13-33-38(14-17)7-8-40)20(26(31)32)12-22(21)39(27)18-9-23-25(36(6)28(41)35(23)5)24(10-18)37-15-30(4,42)16-37/h9-14,26,40,42H,7-8,15-16H2,1-6H3
InChIKeyWEUWLRLVHYQXPI-UHFFFAOYSA-N
XLogP3.88
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184702) is 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(N3CC(C)(O)C3)cc(-n3c(C(C)(C)C)nc4cc(-c5cnn(CCO)c5)c(C(F)F)cc43)cc21.
What is the InChIKey of 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is WEUWLRLVHYQXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-29(2,3)27-34-21-11-19(17-13-33-38(14-17)7-8-40)20(26(31)32)12-22(21)39(27)18-9-23-25(36(6)28(41)35(23)5)24(10-18)37-15-30(4,42)16-37/h9-14,26,40,42H,7-8,15-16H2,1-6H3.
What are the key properties of 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 579.65 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-6-(difluoromethyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).