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

C25H33FN4O4 — CID 146450447

IUPACN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCC(C)(C)N3CCOCC3)n(C)c2C)ccc1F
InChIInChI=1S/C25H33FN4O4/c1-15-13-18(7-8-19(15)26)28-23(32)20-16(2)21(29(6)17(20)3)22(31)24(33)27-14-25(4,5)30-9-11-34-12-10-30/h7-8,13H,9-12,14H2,1-6H3,(H,27,33)(H,28,32)
InChIKeyZQWIGCCIWPDZRM-UHFFFAOYSA-N
MW472.56 g/mol
LogP2.75
Rot. Bonds7

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

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 146450447) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID146450447
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCC(C)(C)N3CCOCC3)n(C)c2C)ccc1F
InChIInChI=1S/C25H33FN4O4/c1-15-13-18(7-8-19(15)26)28-23(32)20-16(2)21(29(6)17(20)3)22(31)24(33)27-14-25(4,5)30-9-11-34-12-10-30/h7-8,13H,9-12,14H2,1-6H3,(H,27,33)(H,28,32)
InChIKeyZQWIGCCIWPDZRM-UHFFFAOYSA-N
XLogP2.75
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.75
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-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 146450447) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCC(C)(C)N3CCOCC3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is ZQWIGCCIWPDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-15-13-18(7-8-19(15)26)28-23(32)20-16(2)21(29(6)17(20)3)22(31)24(33)27-14-25(4,5)30-9-11-34-12-10-30/h7-8,13H,9-12,14H2,1-6H3,(H,27,33)(H,28,32).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 2.75, 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-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).