tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

C84H104Cl2F6N14O15S2 — CID 160780242

IUPACtert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(-n2ccc(OCCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C42H51ClF3N7O7S.C26H38N4O5S.C16H15ClF3N3O3/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;1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/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);6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);2-4,8H,1,5-7,9H2,(H,24,25)/t29-;20-;/m00./s1
InChIKeySAMDGXCRLVVICE-PFZWDXPCSA-N
MW1798.87 g/mol
LogP17.40
Rot. Bonds33

About tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 160780242) has the molecular formula C84H104Cl2F6N14O15S2 and a molecular weight of 1798.87 g/mol. Its IUPAC name is tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID160780242
Molecular FormulaC84H104Cl2F6N14O15S2
Molecular Weight1798.87 g/mol
Exact Mass1796.65
IUPAC Nametert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(-n2ccc(OCCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C42H51ClF3N7O7S.C26H38N4O5S.C16H15ClF3N3O3/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;1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/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);6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);2-4,8H,1,5-7,9H2,(H,24,25)/t29-;20-;/m00./s1
InChIKeySAMDGXCRLVVICE-PFZWDXPCSA-N
XLogP17.40
TPSA367.96 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.87
LogP ≤ 517.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 160780242) is tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(-n2ccc(OCCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is SAMDGXCRLVVICE-PFZWDXPCSA-N. The full InChI is InChI=1S/C42H51ClF3N7O7S.C26H38N4O5S.C16H15ClF3N3O3/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;1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/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);6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);2-4,8H,1,5-7,9H2,(H,24,25)/t29-;20-;/m00./s1.
What are the key properties of tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1798.87 g/mol, XLogP of 17.40, 33 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-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 (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 160780242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).