5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

C68H81F3N12O13S — CID 158560524

About 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 158560524) has the molecular formula C68H81F3N12O13S and a molecular weight of 1363.53 g/mol. Its IUPAC name is 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 158560524
• Molecular Formula: C68H81F3N12O13S
• Molecular Weight: 1363.53 g/mol
• Exact Mass: 1362.57
• IUPAC Name: 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: CC(=O)N1CC[C@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1.CC(=O)NC1CC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)n(C)c2C)ccc1F
• InChI: InChI=1S/2C23H27FN4O4.C22H27FN4O5S/c1-11-8-15(6-7-18(11)24)26-22(31)19-12(2)20(28(5)13(19)3)21(30)23(32)27-17-9-16(10-17)25-14(4)29;1-12-10-16(6-7-18(12)24)25-22(31)19-13(2)20(27(5)14(19)3)21(30)23(32)26-17-8-9-28(11-17)15(4)29;1-12-10-15(6-7-17(12)23)24-21(29)18-13(2)19(26(4)14(18)3)20(28)22(30)25-16-8-9-27(11-16)33(5,31)32/h6-8,16-17H,9-10H2,1-5H3,(H,25,29)(H,26,31)(H,27,32);6-7,10,17H,8-9,11H2,1-5H3,(H,25,31)(H,26,32);6-7,10,16H,8-9,11H2,1-5H3,(H,24,29)(H,25,30)/t;17-;16-/m.00/s1
• InChIKey: HQVFBZQSUPQFQM-FWRSRWJCSA-N
• XLogP: 6.24
• TPSA: 327.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 158560524) is 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is CC(=O)N1CC[C@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1.CC(=O)NC1CC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)n(C)c2C)ccc1F.

What is the InChIKey of 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is HQVFBZQSUPQFQM-FWRSRWJCSA-N. The full InChI is InChI=1S/2C23H27FN4O4.C22H27FN4O5S/c1-11-8-15(6-7-18(11)24)26-22(31)19-12(2)20(28(5)13(19)3)21(30)23(32)27-17-9-16(10-17)25-14(4)29;1-12-10-16(6-7-18(12)24)25-22(31)19-13(2)20(27(5)14(19)3)21(30)23(32)26-17-8-9-28(11-17)15(4)29;1-12-10-15(6-7-17(12)23)24-21(29)18-13(2)19(26(4)14(18)3)20(28)22(30)25-16-8-9-27(11-16)33(5,31)32/h6-8,16-17H,9-10H2,1-5H3,(H,25,29)(H,26,31)(H,27,32);6-7,10,17H,8-9,11H2,1-5H3,(H,25,31)(H,26,32);6-7,10,16H,8-9,11H2,1-5H3,(H,24,29)(H,25,30)/t;17-;16-/m.00/s1.

What are the key properties of 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 1363.53 g/mol, XLogP of 6.24, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3-acetamidocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;5-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 158560524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).