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

C26H30N4O — CID 92579994

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

(3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579994) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92579994
• Molecular Formula: C26H30N4O
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.24
• IUPAC Name: (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2ccccn2)C1
• InChI: InChI=1S/C26H30N4O/c1-20(2)29-25(31)26(12-16-30(19-26)18-24-5-3-4-13-28-24)17-21-6-8-22(9-7-21)23-10-14-27-15-11-23/h3-11,13-15,20H,12,16-19H2,1-2H3,(H,29,31)/t26-/m1/s1
• InChIKey: DIFDWATWECZTGV-AREMUKBSSA-N
• XLogP: 4.10
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579994) is (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2ccccn2)C1.

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

The InChIKey is DIFDWATWECZTGV-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N4O/c1-20(2)29-25(31)26(12-16-30(19-26)18-24-5-3-4-13-28-24)17-21-6-8-22(9-7-21)23-10-14-27-15-11-23/h3-11,13-15,20H,12,16-19H2,1-2H3,(H,29,31)/t26-/m1/s1.

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

(3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).