tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol

C37H45F3N6O7S — CID 175842754

About tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol

tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol (PubChem CID 175842754) has the molecular formula C37H45F3N6O7S and a molecular weight of 774.86 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol
• PubChem CID: 175842754
• Molecular Formula: C37H45F3N6O7S
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.30
• IUPAC Name: tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol
• SMILES: CC(C)(C)OC(=O)COCCN1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)CC1.CO
• InChI: InChI=1S/C36H41F3N6O6S.CH4O/c1-36(2,3)51-31(46)22-50-17-16-43-12-14-44(15-13-43)26-6-4-23(5-7-26)24-18-27-28(20-41-35(27)40-19-24)34(47)32-29(38)8-9-30(33(32)39)42-52(48,49)45-11-10-25(37)21-45;1-2/h4-9,18-20,25,42H,10-17,21-22H2,1-3H3,(H,40,41);2H,1H3/t25-;/m1./s1
• InChIKey: UDYMTDHMGAGCNG-VQIWEWKSSA-N
• XLogP: 4.53
• TPSA: 157.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol?

The IUPAC name of tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol (CID 175842754) is tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol.

What is the SMILES notation for tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol?

The canonical SMILES for tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol is CC(C)(C)OC(=O)COCCN1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)CC1.CO.

What is the InChIKey of tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol?

The InChIKey is UDYMTDHMGAGCNG-VQIWEWKSSA-N. The full InChI is InChI=1S/C36H41F3N6O6S.CH4O/c1-36(2,3)51-31(46)22-50-17-16-43-12-14-44(15-13-43)26-6-4-23(5-7-26)24-18-27-28(20-41-35(27)40-19-24)34(47)32-29(38)8-9-30(33(32)39)42-52(48,49)45-11-10-25(37)21-45;1-2/h4-9,18-20,25,42H,10-17,21-22H2,1-3H3,(H,40,41);2H,1H3/t25-;/m1./s1.

What are the key properties of tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol?

tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol has a molecular weight of 774.86 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol is sourced from PubChem (CID 175842754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).