1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H33N3O2 — CID 110231367

About 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110231367) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 110231367
• Molecular Formula: C25H33N3O2
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.26
• IUPAC Name: 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)CC(=O)N1CCC(Cc2ccc(-c3cccnc3)cc2)(C(=O)NC(C)C)C1
• InChI: InChI=1S/C25H33N3O2/c1-18(2)14-23(29)28-13-11-25(17-28,24(30)27-19(3)4)15-20-7-9-21(10-8-20)22-6-5-12-26-16-22/h5-10,12,16,18-19H,11,13-15,17H2,1-4H3,(H,27,30)
• InChIKey: VCLNEZPOJFGSTJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110231367) is 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)CC(=O)N1CCC(Cc2ccc(-c3cccnc3)cc2)(C(=O)NC(C)C)C1.

What is the InChIKey of 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is VCLNEZPOJFGSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18(2)14-23(29)28-13-11-25(17-28,24(30)27-19(3)4)15-20-7-9-21(10-8-20)22-6-5-12-26-16-22/h5-10,12,16,18-19H,11,13-15,17H2,1-4H3,(H,27,30).

What are the key properties of 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).