tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate

C37H46ClF2N7O6S — CID 139389726

IUPACtert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C37H46ClF2N7O6S/c1-33(2,3)53-32(49)46-21-23(19-34(46,4)5)20-37(39,40)22-41-26-7-6-8-29(42-26)54(50,51)45-31(48)24-9-10-27(43-30(24)38)47-17-11-28(44-47)52-18-12-25-35(13-14-35)36(25)15-16-36/h6-11,17,23,25H,12-16,18-22H2,1-5H3,(H,41,42)(H,45,48)
InChIKeyHXQPGONIPRWBJH-UHFFFAOYSA-N
MW790.33 g/mol
LogP6.87
Rot. Bonds13

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389726) has the molecular formula C37H46ClF2N7O6S and a molecular weight of 790.33 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389726
Molecular FormulaC37H46ClF2N7O6S
Molecular Weight790.33 g/mol
Exact Mass789.29
IUPAC Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C37H46ClF2N7O6S/c1-33(2,3)53-32(49)46-21-23(19-34(46,4)5)20-37(39,40)22-41-26-7-6-8-29(42-26)54(50,51)45-31(48)24-9-10-27(43-30(24)38)47-17-11-28(44-47)52-18-12-25-35(13-14-35)36(25)15-16-36/h6-11,17,23,25H,12-16,18-22H2,1-5H3,(H,41,42)(H,45,48)
InChIKeyHXQPGONIPRWBJH-UHFFFAOYSA-N
XLogP6.87
TPSA157.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.33
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389726) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is HXQPGONIPRWBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClF2N7O6S/c1-33(2,3)53-32(49)46-21-23(19-34(46,4)5)20-37(39,40)22-41-26-7-6-8-29(42-26)54(50,51)45-31(48)24-9-10-27(43-30(24)38)47-17-11-28(44-47)52-18-12-25-35(13-14-35)36(25)15-16-36/h6-11,17,23,25H,12-16,18-22H2,1-5H3,(H,41,42)(H,45,48).
What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 790.33 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).