5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide

C26H30F2N2O3 — CID 56941036

IUPAC5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
SMILESCCCc1cc(C(=O)c2cccc(F)c2F)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H30F2N2O3/c1-3-5-15-10-20(24(31)18-6-4-7-19(27)21(18)28)30(2)23(15)25(32)29-22-16-8-14-9-17(22)13-26(33,11-14)12-16/h4,6-7,10,14,16-17,22,33H,3,5,8-9,11-13H2,1-2H3,(H,29,32)
InChIKeyNHLMNRRTTVTMTD-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.16
Rot. Bonds6

About 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide

5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide (PubChem CID 56941036) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
PubChem CID56941036
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
SMILESCCCc1cc(C(=O)c2cccc(F)c2F)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H30F2N2O3/c1-3-5-15-10-20(24(31)18-6-4-7-19(27)21(18)28)30(2)23(15)25(32)29-22-16-8-14-9-17(22)13-26(33,11-14)12-16/h4,6-7,10,14,16-17,22,33H,3,5,8-9,11-13H2,1-2H3,(H,29,32)
InChIKeyNHLMNRRTTVTMTD-UHFFFAOYSA-N
XLogP4.16
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.16
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 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
The IUPAC name of 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide (CID 56941036) is 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide.
What is the SMILES notation for 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
The canonical SMILES for 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide is CCCc1cc(C(=O)c2cccc(F)c2F)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
The InChIKey is NHLMNRRTTVTMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-3-5-15-10-20(24(31)18-6-4-7-19(27)21(18)28)30(2)23(15)25(32)29-22-16-8-14-9-17(22)13-26(33,11-14)12-16/h4,6-7,10,14,16-17,22,33H,3,5,8-9,11-13H2,1-2H3,(H,29,32).
What are the key properties of 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide is sourced from PubChem (CID 56941036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).