tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide

C104H155Cl2F7N20O19S3 — CID 158981610

IUPACtert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
SMILESCC(C)(C)OC(=O)N1CC(CCCN)CC1(C)C.CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1.CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(N)(=O)=O)n1.CNCCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1.NS(=O)(=O)c1cccc(F)n1.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C35H45ClF3N7O6S.C20H34N4O4S.C15H13ClF3N3O3.C15H30N2O2.C14H28N2O2.C5H5FN2O2S/c1-32(2,3)52-31(48)45-22-23(21-33(45,4)5)9-8-18-44(6)25-10-7-11-28(40-25)53(49,50)43-30(47)24-12-13-26(41-29(24)36)46-19-14-27(42-46)51-20-17-34(15-16-34)35(37,38)39;1-19(2,3)28-18(25)24-14-15(13-20(24,4)5)9-8-12-23(6)16-10-7-11-17(22-16)29(21,26)27;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;1-14(2,3)19-13(18)17-11-12(8-7-9-16-6)10-15(17,4)5;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;6-4-2-1-3-5(8-4)11(7,9)10/h7,10-14,19,23H,8-9,15-18,20-22H2,1-6H3,(H,43,47);7,10-11,15H,8-9,12-14H2,1-6H3,(H2,21,26,27);1-3,7H,4-6,8H2,(H,23,24);12,16H,7-11H2,1-6H3;11H,6-10,15H2,1-5H3;1-3H,(H2,7,9,10)
InChIKeyJPBNZRULOFELON-UHFFFAOYSA-N
MW2289.60 g/mol
LogP19.16
Rot. Bonds33

About tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide

tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide (PubChem CID 158981610) has the molecular formula C104H155Cl2F7N20O19S3 and a molecular weight of 2289.60 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
PubChem CID158981610
Molecular FormulaC104H155Cl2F7N20O19S3
Molecular Weight2289.60 g/mol
Exact Mass2287.02
IUPAC Nametert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
SMILESCC(C)(C)OC(=O)N1CC(CCCN)CC1(C)C.CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1.CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(N)(=O)=O)n1.CNCCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1.NS(=O)(=O)c1cccc(F)n1.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C35H45ClF3N7O6S.C20H34N4O4S.C15H13ClF3N3O3.C15H30N2O2.C14H28N2O2.C5H5FN2O2S/c1-32(2,3)52-31(48)45-22-23(21-33(45,4)5)9-8-18-44(6)25-10-7-11-28(40-25)53(49,50)43-30(47)24-12-13-26(41-29(24)36)46-19-14-27(42-46)51-20-17-34(15-16-34)35(37,38)39;1-19(2,3)28-18(25)24-14-15(13-20(24,4)5)9-8-12-23(6)16-10-7-11-17(22-16)29(21,26)27;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;1-14(2,3)19-13(18)17-11-12(8-7-9-16-6)10-15(17,4)5;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;6-4-2-1-3-5(8-4)11(7,9)10/h7,10-14,19,23H,8-9,15-18,20-22H2,1-6H3,(H,43,47);7,10-11,15H,8-9,12-14H2,1-6H3,(H2,21,26,27);1-3,7H,4-6,8H2,(H,23,24);12,16H,7-11H2,1-6H3;11H,6-10,15H2,1-5H3;1-3H,(H2,7,9,10)
InChIKeyJPBNZRULOFELON-UHFFFAOYSA-N
XLogP19.16
TPSA502.10 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002289.60
LogP ≤ 519.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
The IUPAC name of tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide (CID 158981610) is tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide.
What is the SMILES notation for tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
The canonical SMILES for tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide is CC(C)(C)OC(=O)N1CC(CCCN)CC1(C)C.CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1.CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(N)(=O)=O)n1.CNCCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1.NS(=O)(=O)c1cccc(F)n1.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
The InChIKey is JPBNZRULOFELON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O6S.C20H34N4O4S.C15H13ClF3N3O3.C15H30N2O2.C14H28N2O2.C5H5FN2O2S/c1-32(2,3)52-31(48)45-22-23(21-33(45,4)5)9-8-18-44(6)25-10-7-11-28(40-25)53(49,50)43-30(47)24-12-13-26(41-29(24)36)46-19-14-27(42-46)51-20-17-34(15-16-34)35(37,38)39;1-19(2,3)28-18(25)24-14-15(13-20(24,4)5)9-8-12-23(6)16-10-7-11-17(22-16)29(21,26)27;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;1-14(2,3)19-13(18)17-11-12(8-7-9-16-6)10-15(17,4)5;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;6-4-2-1-3-5(8-4)11(7,9)10/h7,10-14,19,23H,8-9,15-18,20-22H2,1-6H3,(H,43,47);7,10-11,15H,8-9,12-14H2,1-6H3,(H2,21,26,27);1-3,7H,4-6,8H2,(H,23,24);12,16H,7-11H2,1-6H3;11H,6-10,15H2,1-5H3;1-3H,(H2,7,9,10).
What are the key properties of tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide has a molecular weight of 2289.60 g/mol, XLogP of 19.16, 33 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropyl)-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]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[methyl-(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 158981610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).