5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide

C25H28F2N2O3 — CID 56940751

IUPAC5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2cc(F)cc(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H28F2N2O3/c1-3-14-8-20(23(30)15-6-18(26)9-19(27)7-15)29(2)22(14)24(31)28-21-16-4-13-5-17(21)12-25(32,10-13)11-16/h6-9,13,16-17,21,32H,3-5,10-12H2,1-2H3,(H,28,31)
InChIKeyINBCEEUAAJURRU-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.77
Rot. Bonds5

About 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide

5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (PubChem CID 56940751) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
PubChem CID56940751
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2cc(F)cc(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H28F2N2O3/c1-3-14-8-20(23(30)15-6-18(26)9-19(27)7-15)29(2)22(14)24(31)28-21-16-4-13-5-17(21)12-25(32,10-13)11-16/h6-9,13,16-17,21,32H,3-5,10-12H2,1-2H3,(H,28,31)
InChIKeyINBCEEUAAJURRU-UHFFFAOYSA-N
XLogP3.77
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(4-cyanophenyl)piperidin-4-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468928
6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591296
3-ethyl-5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940748
5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56940750
5-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56940897
5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
CID 56940898
3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940899
5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
CID 56940900
3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940901
5-(3,4-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56941032
3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56941035
5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56941036

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (CID 56940751) is 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is CCc1cc(C(=O)c2cc(F)cc(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is INBCEEUAAJURRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-3-14-8-20(23(30)15-6-18(26)9-19(27)7-15)29(2)22(14)24(31)28-21-16-4-13-5-17(21)12-25(32,10-13)11-16/h6-9,13,16-17,21,32H,3-5,10-12H2,1-2H3,(H,28,31).
What are the key properties of 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 56940751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).