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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate

C37H47ClFN7O6S — CID 139389186

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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C37H47ClFN7O6S/c1-34(2,3)52-33(48)45-22-23(20-35(45,4)5)19-24(39)21-40-27-7-6-8-30(41-27)53(49,50)44-32(47)25-9-10-28(42-31(25)38)46-17-11-29(43-46)51-18-12-26-36(13-14-36)37(26)15-16-37/h6-11,17,23-24,26H,12-16,18-22H2,1-5H3,(H,40,41)(H,44,47)
InChIKeyNWWHGCQAEUWOKQ-UHFFFAOYSA-N
MW772.34 g/mol
LogP6.57
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-fluoropropyl]-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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389186) has the molecular formula C37H47ClFN7O6S and a molecular weight of 772.34 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-fluoropropyl]-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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389186
Molecular FormulaC37H47ClFN7O6S
Molecular Weight772.34 g/mol
Exact Mass771.30
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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C37H47ClFN7O6S/c1-34(2,3)52-33(48)45-22-23(20-35(45,4)5)19-24(39)21-40-27-7-6-8-30(41-27)53(49,50)44-32(47)25-9-10-28(42-31(25)38)46-17-11-29(43-46)51-18-12-26-36(13-14-36)37(26)15-16-37/h6-11,17,23-24,26H,12-16,18-22H2,1-5H3,(H,40,41)(H,44,47)
InChIKeyNWWHGCQAEUWOKQ-UHFFFAOYSA-N
XLogP6.57
TPSA157.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.34
LogP ≤ 56.57
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-fluoropropyl]-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-fluoropropyl]-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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389186) 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-fluoropropyl]-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-fluoropropyl]-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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is NWWHGCQAEUWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClFN7O6S/c1-34(2,3)52-33(48)45-22-23(20-35(45,4)5)19-24(39)21-40-27-7-6-8-30(41-27)53(49,50)44-32(47)25-9-10-28(42-31(25)38)46-17-11-29(43-46)51-18-12-26-36(13-14-36)37(26)15-16-37/h6-11,17,23-24,26H,12-16,18-22H2,1-5H3,(H,40,41)(H,44,47).
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-fluoropropyl]-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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 772.34 g/mol, XLogP of 6.57, 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-fluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).