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

C25H29FN2O3 — CID 56941035

IUPAC3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2cccc(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H29FN2O3/c1-3-15-10-20(23(29)16-5-4-6-19(26)9-16)28(2)22(15)24(30)27-21-17-7-14-8-18(21)13-25(31,11-14)12-17/h4-6,9-10,14,17-18,21,31H,3,7-8,11-13H2,1-2H3,(H,27,30)
InChIKeyIVVYBXYZLYKMDO-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.63
Rot. Bonds5

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

3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (PubChem CID 56941035) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
PubChem CID56941035
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2cccc(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H29FN2O3/c1-3-15-10-20(23(29)16-5-4-6-19(26)9-16)28(2)22(15)24(30)27-21-17-7-14-8-18(21)13-25(31,11-14)12-17/h4-6,9-10,14,17-18,21,31H,3,7-8,11-13H2,1-2H3,(H,27,30)
InChIKeyIVVYBXYZLYKMDO-UHFFFAOYSA-N
XLogP3.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590965
6-[1-(4-cyanophenyl)piperidin-4-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468928
2-cyclopropyl-N-(5-hydroxy-2-adamantyl)-6-methylpyridine-3-carboxamide
CID 71451376
2-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 3543772
N-[1-(Adamantan-1-YL)ethyl]-2-(2-benzoyl-1H-pyrrol-1-YL)acetamide
CID 6623358
N-cyclohexyl-5-[dimethylamino-(4-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 9975612
6-[4-(4-fluorophenyl)piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591054
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-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940751
5-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56940897

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (CID 56941035) is 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is CCc1cc(C(=O)c2cccc(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is IVVYBXYZLYKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-3-15-10-20(23(29)16-5-4-6-19(26)9-16)28(2)22(15)24(30)27-21-17-7-14-8-18(21)13-25(31,11-14)12-17/h4-6,9-10,14,17-18,21,31H,3,7-8,11-13H2,1-2H3,(H,27,30).
What are the key properties of 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 56941035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).