3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide

C31H42N4O5Si — CID 59346924

About 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide (PubChem CID 59346924) has the molecular formula C31H42N4O5Si and a molecular weight of 578.79 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide
• PubChem CID: 59346924
• Molecular Formula: C31H42N4O5Si
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.29
• IUPAC Name: 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c2)nn1C
• InChI: InChI=1S/C31H42N4O5Si/c1-21-16-28(33-34(21)6)32-29(36)24-17-26(39-22(2)20-38-41(7,8)31(3,4)5)19-27(18-24)40-25-12-10-23(11-13-25)30(37)35-14-9-15-35/h10-13,16-19,22H,9,14-15,20H2,1-8H3,(H,32,33,36)/t22-/m0/s1
• InChIKey: HNAKXHPEAAPGKK-QFIPXVFZSA-N
• XLogP: 6.41
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide (CID 59346924) is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide is Cc1cc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c2)nn1C.

What is the InChIKey of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide?

The InChIKey is HNAKXHPEAAPGKK-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H42N4O5Si/c1-21-16-28(33-34(21)6)32-29(36)24-17-26(39-22(2)20-38-41(7,8)31(3,4)5)19-27(18-24)40-25-12-10-23(11-13-25)30(37)35-14-9-15-35/h10-13,16-19,22H,9,14-15,20H2,1-8H3,(H,32,33,36)/t22-/m0/s1.

What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide?

3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide has a molecular weight of 578.79 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-N-(1,5-dimethylpyrazol-3-yl)benzamide is sourced from PubChem (CID 59346924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).