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

C35H45ClF3N7O6S — CID 139416836

IUPACbutyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5CC5C(F)(F)F)cn4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C35H45ClF3N7O6S/c1-4-5-16-52-33(48)45-21-23(19-34(45,2)3)9-6-7-15-40-28-10-8-11-30(42-28)53(49,50)44-32(47)26-12-13-29(43-31(26)36)46-22-25(20-41-46)51-17-14-24-18-27(24)35(37,38)39/h8,10-13,20,22-24,27H,4-7,9,14-19,21H2,1-3H3,(H,40,42)(H,44,47)
InChIKeyDBEQYYMMVUBZRA-UHFFFAOYSA-N
MW784.30 g/mol
LogP7.02
Rot. Bonds17

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

butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139416836) has the molecular formula C35H45ClF3N7O6S and a molecular weight of 784.30 g/mol. Its IUPAC name is butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139416836
Molecular FormulaC35H45ClF3N7O6S
Molecular Weight784.30 g/mol
Exact Mass783.28
IUPAC Namebutyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5CC5C(F)(F)F)cn4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C35H45ClF3N7O6S/c1-4-5-16-52-33(48)45-21-23(19-34(45,2)3)9-6-7-15-40-28-10-8-11-30(42-28)53(49,50)44-32(47)26-12-13-29(43-31(26)36)46-22-25(20-41-46)51-17-14-24-18-27(24)35(37,38)39/h8,10-13,20,22-24,27H,4-7,9,14-19,21H2,1-3H3,(H,40,42)(H,44,47)
InChIKeyDBEQYYMMVUBZRA-UHFFFAOYSA-N
XLogP7.02
TPSA157.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.30
LogP ≤ 57.02
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'}

Analyze butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139416836) is butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5CC5C(F)(F)F)cn4)nc3Cl)n2)CC1(C)C.
What is the InChIKey of butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is DBEQYYMMVUBZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O6S/c1-4-5-16-52-33(48)45-21-23(19-34(45,2)3)9-6-7-15-40-28-10-8-11-30(42-28)53(49,50)44-32(47)26-12-13-29(43-31(26)36)46-22-25(20-41-46)51-17-14-24-18-27(24)35(37,38)39/h8,10-13,20,22-24,27H,4-7,9,14-19,21H2,1-3H3,(H,40,42)(H,44,47).
What are the key properties of butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 784.30 g/mol, XLogP of 7.02, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).