Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate

C₃₃H₄₀ClF₂N₇O₅ — CID 156786117

About Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate

Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 156786117) has the molecular formula C₃₃H₄₀ClF₂N₇O₅ and a molecular weight of 688.18 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 156786117
• Molecular Formula: C₃₃H₄₀ClF₂N₇O₅
• Molecular Weight: 688.18 g/mol
• Exact Mass: 687.27
• IUPAC Name: tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CCC(n3cc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC[C@@H](O)C4)cn3)CC2)C1
• InChI: InChI=1S/C33H40ClF2N7O5/c1-32(2,3)48-31(46)42-18-25(19-42)40-11-8-24(9-12-40)43-17-22(16-38-43)28-14-21(15-37-29(28)41-13-10-26(44)20-41)30(45)39-23-4-6-27(7-5-23)47-33(34,35)36/h4-7,14-17,24-26,44H,8-13,18-20H2,1-3H3,(H,39,45)/t26-/m1/s1
• InChIKey: STGFCIRYNIMNPD-AREMUKBSSA-N
• XLogP: 5.19
• TPSA: 125.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.18
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 156786117) is tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(n3cc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC[C@@H](O)C4)cn3)CC2)C1.

What is the InChIKey of Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate?

The InChIKey is STGFCIRYNIMNPD-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40ClF2N7O5/c1-32(2,3)48-31(46)42-18-25(19-42)40-11-8-24(9-12-40)43-17-22(16-38-43)28-14-21(15-37-29(28)41-13-10-26(44)20-41)30(45)39-23-4-6-27(7-5-23)47-33(34,35)36/h4-7,14-17,24-26,44H,8-13,18-20H2,1-3H3,(H,39,45)/t26-/m1/s1.

What are the key properties of Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate?

Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 688.18 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[4-[4-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 156786117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156786117 — identifiers, structure, computed properties (public domain)

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