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

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(n3cc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC[C@@H](O)C4)cn3)CC2)C1
InChIInChI=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
InChIKeySTGFCIRYNIMNPD-AREMUKBSSA-N
MW688.18 g/mol
LogP5.19
Rot. Bonds8

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 Nametert-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 CID156786117
Molecular FormulaC33H40ClF2N7O5
Molecular Weight688.18 g/mol
Exact Mass687.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(n3cc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC[C@@H](O)C4)cn3)CC2)C1
InChIInChI=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
InChIKeySTGFCIRYNIMNPD-AREMUKBSSA-N
XLogP5.19
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.18
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).