tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate

C24H40N6O3Si — CID 171616920

About tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate (PubChem CID 171616920) has the molecular formula C24H40N6O3Si and a molecular weight of 488.71 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate
• PubChem CID: 171616920
• Molecular Formula: C24H40N6O3Si
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.29
• IUPAC Name: tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate
• SMILES: Cc1nnccc1Nc1cc([C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)n(COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C24H40N6O3Si/c1-17-20(10-11-25-28-17)27-22-15-21(30(29-22)16-32-12-13-34(5,6)7)18-8-9-19(14-18)26-23(31)33-24(2,3)4/h10-11,15,18-19H,8-9,12-14,16H2,1-7H3,(H,26,31)(H,25,27,29)/t18-,19+/m0/s1
• InChIKey: UNPFACQOZHVKIM-RBUKOAKNSA-N
• XLogP: 5.20
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate (CID 171616920) is tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate is Cc1nnccc1Nc1cc([C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)n(COCC[Si](C)(C)C)n1.

What is the InChIKey of tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate?

The InChIKey is UNPFACQOZHVKIM-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H40N6O3Si/c1-17-20(10-11-25-28-17)27-22-15-21(30(29-22)16-32-12-13-34(5,6)7)18-8-9-19(14-18)26-23(31)33-24(2,3)4/h10-11,15,18-19H,8-9,12-14,16H2,1-7H3,(H,26,31)(H,25,27,29)/t18-,19+/m0/s1.

What are the key properties of tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate?

tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate has a molecular weight of 488.71 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate is sourced from PubChem (CID 171616920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).