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

C31H37F2N7O2 — CID 177184665

IUPAC6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCC(C)n1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C31H37F2N7O2/c1-17(2)39-14-18(13-34-39)20-11-22-23(12-21(20)27(32)33)40(28(35-22)30(3,4)5)19-9-24-26(37(8)29(41)36(24)7)25(10-19)38-15-31(6,42)16-38/h9-14,17,27,42H,15-16H2,1-8H3
InChIKeyQCQXNUPFSRJGTG-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.47
Rot. Bonds5

About 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184665) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
PubChem CID177184665
Molecular FormulaC31H37F2N7O2
Molecular Weight577.68 g/mol
Exact Mass577.30
IUPAC Name6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCC(C)n1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C31H37F2N7O2/c1-17(2)39-14-18(13-34-39)20-11-22-23(12-21(20)27(32)33)40(28(35-22)30(3,4)5)19-9-24-26(37(8)29(41)36(24)7)25(10-19)38-15-31(6,42)16-38/h9-14,17,27,42H,15-16H2,1-8H3
InChIKeyQCQXNUPFSRJGTG-UHFFFAOYSA-N
XLogP5.47
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184665) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is CC(C)n1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1.
What is the InChIKey of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QCQXNUPFSRJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-17(2)39-14-18(13-34-39)20-11-22-23(12-21(20)27(32)33)40(28(35-22)30(3,4)5)19-9-24-26(37(8)29(41)36(24)7)25(10-19)38-15-31(6,42)16-38/h9-14,17,27,42H,15-16H2,1-8H3.
What are the key properties of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 577.68 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 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-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).