6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one

C31H33F2N9O2 — CID 177184493

IUPAC6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCC(C)(O)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C31H33F2N9O2/c1-31(44)6-8-41(9-7-31)25-11-19(10-24-27(25)40(5)30(43)39(24)4)42-23-13-21(28(32)33)20(18-14-35-38(3)16-18)12-22(23)36-29(42)26-15-34-17-37(26)2/h10-17,28,44H,6-9H2,1-5H3
InChIKeyKZTKBVKLHPPORL-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.31
Rot. Bonds5

About 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one

6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184493) has the molecular formula C31H33F2N9O2 and a molecular weight of 601.66 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one
PubChem CID177184493
Molecular FormulaC31H33F2N9O2
Molecular Weight601.66 g/mol
Exact Mass601.27
IUPAC Name6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCC(C)(O)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
InChIInChI=1S/C31H33F2N9O2/c1-31(44)6-8-41(9-7-31)25-11-19(10-24-27(25)40(5)30(43)39(24)4)42-23-13-21(28(32)33)20(18-14-35-38(3)16-18)12-22(23)36-29(42)26-15-34-17-37(26)2/h10-17,28,44H,6-9H2,1-5H3
InChIKeyKZTKBVKLHPPORL-UHFFFAOYSA-N
XLogP4.31
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184493) is 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCC(C)(O)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1.
What is the InChIKey of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KZTKBVKLHPPORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N9O2/c1-31(44)6-8-41(9-7-31)25-11-19(10-24-27(25)40(5)30(43)39(24)4)42-23-13-21(28(32)33)20(18-14-35-38(3)16-18)12-22(23)36-29(42)26-15-34-17-37(26)2/h10-17,28,44H,6-9H2,1-5H3.
What are the key properties of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 601.66 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).