tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C35H45ClF3N7O6S — CID 139389105

IUPACtert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C35H45ClF3N7O6S/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47)
InChIKeyDEIGDDPNIIWFSB-UHFFFAOYSA-N
MW784.30 g/mol
LogP7.08
Rot. Bonds13

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389105) has the molecular formula C35H45ClF3N7O6S and a molecular weight of 784.30 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389105
Molecular FormulaC35H45ClF3N7O6S
Molecular Weight784.30 g/mol
Exact Mass783.28
IUPAC Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C35H45ClF3N7O6S/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47)
InChIKeyDEIGDDPNIIWFSB-UHFFFAOYSA-N
XLogP7.08
TPSA157.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.30
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389105) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is DEIGDDPNIIWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O6S/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47).
What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 784.30 g/mol, XLogP of 7.08, 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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).