tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate

C32H35N5O4 — CID 169092688

About tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate

tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate (PubChem CID 169092688) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
• PubChem CID: 169092688
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2cccc(-c3cn(C4CC(CN5C(=O)c6ccccc6C5=O)C4)nc3C3CC3)n2)C1
• InChI: InChI=1S/C32H35N5O4/c1-32(2,3)41-31(40)35-16-21(17-35)26-9-6-10-27(33-26)25-18-37(34-28(25)20-11-12-20)22-13-19(14-22)15-36-29(38)23-7-4-5-8-24(23)30(36)39/h4-10,18-22H,11-17H2,1-3H3
• InChIKey: MLNHVMFRBHDGAO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate (CID 169092688) is tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cccc(-c3cn(C4CC(CN5C(=O)c6ccccc6C5=O)C4)nc3C3CC3)n2)C1.

What is the InChIKey of tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?

The InChIKey is MLNHVMFRBHDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-32(2,3)41-31(40)35-16-21(17-35)26-9-6-10-27(33-26)25-18-37(34-28(25)20-11-12-20)22-13-19(14-22)15-36-29(38)23-7-4-5-8-24(23)30(36)39/h4-10,18-22H,11-17H2,1-3H3.

What are the key properties of tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?

tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 169092688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).