5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C28H33FN4O4 — CID 146449903

IUPAC5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)C4CC5CC(C4)CC3C5)n(C)c2C)ccc1F
InChIInChI=1S/C28H33FN4O4/c1-13-7-20(5-6-21(13)29)31-25(35)22-14(2)23(33(4)15(22)3)24(34)26(36)32-28(27(30)37)18-9-16-8-17(11-18)12-19(28)10-16/h5-7,16-19H,8-12H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36)
InChIKeyYTUBZPWOEGBZBV-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.32
Rot. Bonds6

About 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146449903) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146449903
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)C4CC5CC(C4)CC3C5)n(C)c2C)ccc1F
InChIInChI=1S/C28H33FN4O4/c1-13-7-20(5-6-21(13)29)31-25(35)22-14(2)23(33(4)15(22)3)24(34)26(36)32-28(27(30)37)18-9-16-8-17(11-18)12-19(28)10-16/h5-7,16-19H,8-12H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36)
InChIKeyYTUBZPWOEGBZBV-UHFFFAOYSA-N
XLogP3.32
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146449903) is 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(N)=O)C4CC5CC(C4)CC3C5)n(C)c2C)ccc1F.
What is the InChIKey of 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is YTUBZPWOEGBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-13-7-20(5-6-21(13)29)31-25(35)22-14(2)23(33(4)15(22)3)24(34)26(36)32-28(27(30)37)18-9-16-8-17(11-18)12-19(28)10-16/h5-7,16-19H,8-12H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36).
What are the key properties of 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146449903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).