N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H29N3O2S — CID 110230829

About N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110230829) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 110230829
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)C1
• InChI: InChI=1S/C26H29N3O2S/c1-19(2)17-28-25(31)26(11-14-29(18-26)24(30)20-9-12-27-13-10-20)16-21-6-3-4-7-22(21)23-8-5-15-32-23/h3-10,12-13,15,19H,11,14,16-18H2,1-2H3,(H,28,31)
• InChIKey: RLVDTTWZSRRDBL-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110230829) is N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)C1.

What is the InChIKey of N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is RLVDTTWZSRRDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-19(2)17-28-25(31)26(11-14-29(18-26)24(30)20-9-12-27-13-10-20)16-21-6-3-4-7-22(21)23-8-5-15-32-23/h3-10,12-13,15,19H,11,14,16-18H2,1-2H3,(H,28,31).

What are the key properties of N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110230829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).