N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide

C23H29FN4O4 — CID 146449985

IUPACN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCCN3CCOCC3)n(C)c2C)ccc1F
InChIInChI=1S/C23H29FN4O4/c1-14-13-17(5-6-18(14)24)26-22(30)19-15(2)20(27(4)16(19)3)21(29)23(31)25-7-8-28-9-11-32-12-10-28/h5-6,13H,7-12H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyORMRVCCAKABJCU-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.97
Rot. Bonds7

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 146449985) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID146449985
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCCN3CCOCC3)n(C)c2C)ccc1F
InChIInChI=1S/C23H29FN4O4/c1-14-13-17(5-6-18(14)24)26-22(30)19-15(2)20(27(4)16(19)3)21(29)23(31)25-7-8-28-9-11-32-12-10-28/h5-6,13H,7-12H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyORMRVCCAKABJCU-UHFFFAOYSA-N
XLogP1.97
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide (CID 146449985) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCCN3CCOCC3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is ORMRVCCAKABJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-14-13-17(5-6-18(14)24)26-22(30)19-15(2)20(27(4)16(19)3)21(29)23(31)25-7-8-28-9-11-32-12-10-28/h5-6,13H,7-12H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146449985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).