2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide

C21H25N5O2 — CID 159528452

About 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide

2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide (PubChem CID 159528452) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide
• PubChem CID: 159528452
• Molecular Formula: C21H25N5O2
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.20
• IUPAC Name: 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide
• SMILES: C#Cc1ccc(N2C[C@H](O)[C@H](NC(=O)Cc3ccc(C(C)CN)cc3)C2)nn1
• InChI: InChI=1S/C21H25N5O2/c1-3-17-8-9-20(25-24-17)26-12-18(19(27)13-26)23-21(28)10-15-4-6-16(7-5-15)14(2)11-22/h1,4-9,14,18-19,27H,10-13,22H2,2H3,(H,23,28)/t14?,18-,19+/m1/s1
• InChIKey: GJVMKWZNEKBHTP-BRQZFJGMSA-N
• XLogP: 0.43
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide?

The IUPAC name of 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide (CID 159528452) is 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide is C#Cc1ccc(N2C[C@H](O)[C@H](NC(=O)Cc3ccc(C(C)CN)cc3)C2)nn1.

What is the InChIKey of 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide?

The InChIKey is GJVMKWZNEKBHTP-BRQZFJGMSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-17-8-9-20(25-24-17)26-12-18(19(27)13-26)23-21(28)10-15-4-6-16(7-5-15)14(2)11-22/h1,4-9,14,18-19,27H,10-13,22H2,2H3,(H,23,28)/t14?,18-,19+/m1/s1.

What are the key properties of 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide?

2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide has a molecular weight of 379.46 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide is sourced from PubChem (CID 159528452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).