(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide

C24H26ClN5O3 — CID 118482786

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118482786) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 118482786
• Molecular Formula: C24H26ClN5O3
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.17
• IUPAC Name: (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2ccncc2)cn1CO
• InChI: InChI=1S/C24H26ClN5O3/c25-20-4-3-17(12-26)18(10-20)13-28-23(32)21-2-1-9-30(21)24(33)22-11-19(14-29(22)15-31)16-5-7-27-8-6-16/h3-8,10-11,14,21,31H,1-2,9,12-13,15,26H2,(H,28,32)/t21-/m0/s1
• InChIKey: PPYMQTNIVVWIBH-NRFANRHFSA-N
• XLogP: 2.53
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide (CID 118482786) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2ccncc2)cn1CO.

What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is PPYMQTNIVVWIBH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c25-20-4-3-17(12-26)18(10-20)13-28-23(32)21-2-1-9-30(21)24(33)22-11-19(14-29(22)15-31)16-5-7-27-8-6-16/h3-8,10-11,14,21,31H,1-2,9,12-13,15,26H2,(H,28,32)/t21-/m0/s1.

What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118482786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).