(3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H33N3O2 — CID 92552127

About (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92552127) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92552127
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)(C)CC(=O)N1CC[C@](Cc2ccc(-c3cccnc3)cc2)(C(=O)NC2CC2)C1
• InChI: InChI=1S/C26H33N3O2/c1-25(2,3)16-23(30)29-14-12-26(18-29,24(31)28-22-10-11-22)15-19-6-8-20(9-7-19)21-5-4-13-27-17-21/h4-9,13,17,22H,10-12,14-16,18H2,1-3H3,(H,28,31)/t26-/m1/s1
• InChIKey: PSWWESDLYAHGAV-AREMUKBSSA-N
• XLogP: 4.22
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92552127) is (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)(C)CC(=O)N1CC[C@](Cc2ccc(-c3cccnc3)cc2)(C(=O)NC2CC2)C1.

What is the InChIKey of (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is PSWWESDLYAHGAV-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-25(2,3)16-23(30)29-14-12-26(18-29,24(31)28-22-10-11-22)15-19-6-8-20(9-7-19)21-5-4-13-27-17-21/h4-9,13,17,22H,10-12,14-16,18H2,1-3H3,(H,28,31)/t26-/m1/s1.

What are the key properties of (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclopropyl-1-(3,3-dimethylbutanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92552127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).