tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate

C34H33F5N6O5S — CID 146451288

About tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate

tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 146451288) has the molecular formula C34H33F5N6O5S and a molecular weight of 732.73 g/mol. Its IUPAC name is tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate
• PubChem CID: 146451288
• Molecular Formula: C34H33F5N6O5S
• Molecular Weight: 732.73 g/mol
• Exact Mass: 732.22
• IUPAC Name: tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)CC2(C1)CC2(F)F
• InChI: InChI=1S/C34H33F5N6O5S/c1-32(2,3)50-31(46)45-16-21(15-33(19-45)18-34(33,38)39)42-30-41-13-11-24(43-30)22-10-7-12-40-29(22)49-25-14-23(35)28(27(37)26(25)36)44-51(47,48)17-20-8-5-4-6-9-20/h4-14,21,44H,15-19H2,1-3H3,(H,41,42,43)
• InChIKey: FEQQFPMDTJRCHV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate?

The IUPAC name of tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate (CID 146451288) is tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate.

What is the SMILES notation for tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate?

The canonical SMILES for tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)CC2(C1)CC2(F)F.

What is the InChIKey of tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate?

The InChIKey is FEQQFPMDTJRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F5N6O5S/c1-32(2,3)50-31(46)45-16-21(15-33(19-45)18-34(33,38)39)42-30-41-13-11-24(43-30)22-10-7-12-40-29(22)49-25-14-23(35)28(27(37)26(25)36)44-51(47,48)17-20-8-5-4-6-9-20/h4-14,21,44H,15-19H2,1-3H3,(H,41,42,43).

What are the key properties of tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate?

tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 732.73 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 146451288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).