N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

C23H29FN4O5S — CID 146449974

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 146449974) has the molecular formula C23H29FN4O5S and a molecular weight of 492.57 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 146449974
• Molecular Formula: C23H29FN4O5S
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.18
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)n(C)c2C)ccc1F
• InChI: InChI=1S/C23H29FN4O5S/c1-13-11-16(8-9-18(13)24)25-22(30)19-14(2)20(27(4)15(19)3)21(29)23(31)26-17-7-6-10-28(12-17)34(5,32)33/h8-9,11,17H,6-7,10,12H2,1-5H3,(H,25,30)(H,26,31)/t17-/m1/s1
• InChIKey: SJBYEMJQGMLZOW-QGZVFWFLSA-N
• XLogP: 2.06
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 146449974) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is SJBYEMJQGMLZOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29FN4O5S/c1-13-11-16(8-9-18(13)24)25-22(30)19-14(2)20(27(4)15(19)3)21(29)23(31)26-17-7-6-10-28(12-17)34(5,32)33/h8-9,11,17H,6-7,10,12H2,1-5H3,(H,25,30)(H,26,31)/t17-/m1/s1.

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 2.06, 6 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-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146449974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).