(2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C29H38F2N6O2 — CID 24952163

About (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 24952163) has the molecular formula C29H38F2N6O2 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• PubChem CID: 24952163
• Molecular Formula: C29H38F2N6O2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.30
• IUPAC Name: (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCCN)C(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C29H38F2N6O2/c1-29(2,3)25(36(16-8-14-32)28(39)35-15-7-11-22(35)19-38)27-33-26(23-17-21(30)12-13-24(23)31)34-37(27)18-20-9-5-4-6-10-20/h4-6,9-10,12-13,17,22,25,38H,7-8,11,14-16,18-19,32H2,1-3H3/t22-,25?/m0/s1
• InChIKey: GENUUXODIODMQF-XADRRFQNSA-N
• XLogP: 4.59
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 24952163) is (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCCN)C(=O)N1CCC[C@H]1CO.

What is the InChIKey of (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?

The InChIKey is GENUUXODIODMQF-XADRRFQNSA-N. The full InChI is InChI=1S/C29H38F2N6O2/c1-29(2,3)25(36(16-8-14-32)28(39)35-15-7-11-22(35)19-38)27-33-26(23-17-21(30)12-13-24(23)31)34-37(27)18-20-9-5-4-6-10-20/h4-6,9-10,12-13,17,22,25,38H,7-8,11,14-16,18-19,32H2,1-3H3/t22-,25?/m0/s1.

What are the key properties of (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?

(2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 24952163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).