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

C42H51ClF3N7O7S — CID 139389200

IUPACtert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C42H51ClF3N7O7S/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-20-47-32-23-30(59-27-28-11-7-6-8-12-28)24-35(48-32)61(56,57)51-37(54)31-14-15-33(49-36(31)43)53-21-16-34(50-53)58-22-10-17-41(18-19-41)42(44,45)46/h6-8,11-12,14-16,21,23-24,29H,9-10,13,17-20,22,25-27H2,1-5H3,(H,47,48)(H,51,54)
InChIKeyJROXGTNUQKLRSX-UHFFFAOYSA-N
MW890.43 g/mol
LogP8.74
Rot. Bonds17

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

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389200) has the molecular formula C42H51ClF3N7O7S and a molecular weight of 890.43 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389200
Molecular FormulaC42H51ClF3N7O7S
Molecular Weight890.43 g/mol
Exact Mass889.32
IUPAC Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C42H51ClF3N7O7S/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-20-47-32-23-30(59-27-28-11-7-6-8-12-28)24-35(48-32)61(56,57)51-37(54)31-14-15-33(49-36(31)43)53-21-16-34(50-53)58-22-10-17-41(18-19-41)42(44,45)46/h6-8,11-12,14-16,21,23-24,29H,9-10,13,17-20,22,25-27H2,1-5H3,(H,47,48)(H,51,54)
InChIKeyJROXGTNUQKLRSX-UHFFFAOYSA-N
XLogP8.74
TPSA166.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.43
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389200) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is JROXGTNUQKLRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClF3N7O7S/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-20-47-32-23-30(59-27-28-11-7-6-8-12-28)24-35(48-32)61(56,57)51-37(54)31-14-15-33(49-36(31)43)53-21-16-34(50-53)58-22-10-17-41(18-19-41)42(44,45)46/h6-8,11-12,14-16,21,23-24,29H,9-10,13,17-20,22,25-27H2,1-5H3,(H,47,48)(H,51,54).
What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 890.43 g/mol, XLogP of 8.74, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).