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

C26H31FN2O3 — CID 56940901

IUPAC3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2cc(C)ccc2F)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H31FN2O3/c1-4-16-10-21(24(30)19-7-14(2)5-6-20(19)27)29(3)23(16)25(31)28-22-17-8-15-9-18(22)13-26(32,11-15)12-17/h5-7,10,15,17-18,22,32H,4,8-9,11-13H2,1-3H3,(H,28,31)
InChIKeyPWINTMNMGMHRTB-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.94
Rot. Bonds5

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

3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (PubChem CID 56940901) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
PubChem CID56940901
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2cc(C)ccc2F)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H31FN2O3/c1-4-16-10-21(24(30)19-7-14(2)5-6-20(19)27)29(3)23(16)25(31)28-22-17-8-15-9-18(22)13-26(32,11-15)12-17/h5-7,10,15,17-18,22,32H,4,8-9,11-13H2,1-3H3,(H,28,31)
InChIKeyPWINTMNMGMHRTB-UHFFFAOYSA-N
XLogP3.94
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.94
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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (CID 56940901) is 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is CCc1cc(C(=O)c2cc(C)ccc2F)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is PWINTMNMGMHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-4-16-10-21(24(30)19-7-14(2)5-6-20(19)27)29(3)23(16)25(31)28-22-17-8-15-9-18(22)13-26(32,11-15)12-17/h5-7,10,15,17-18,22,32H,4,8-9,11-13H2,1-3H3,(H,28,31).
What are the key properties of 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 56940901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).