tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

C79H94Cl2F6N14O12S2 — CID 157070161

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 157070161) has the molecular formula C79H94Cl2F6N14O12S2 and a molecular weight of 1680.73 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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 157070161
• Molecular Formula: C79H94Cl2F6N14O12S2
• Molecular Weight: 1680.73 g/mol
• Exact Mass: 1678.59
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CC1(C)C.CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1
• InChI: InChI=1S/C42H51ClF3N7O7S.C37H43ClF3N7O5S/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-22-47-36-31(59-27-28-11-7-6-8-12-28)15-17-34(49-36)61(56,57)51-37(54)30-14-16-32(48-35(30)43)53-23-18-33(50-53)58-24-10-19-41(20-21-41)42(44,45)46;1-35(2)22-26(23-43-35)10-6-19-42-33-28(53-24-25-8-4-3-5-9-25)12-14-31(45-33)54(50,51)47-34(49)27-11-13-29(44-32(27)38)48-20-15-30(46-48)52-21-7-16-36(17-18-36)37(39,40)41/h6-8,11-12,14-18,23,29H,9-10,13,19-22,24-27H2,1-5H3,(H,47,49)(H,51,54);3-5,8-9,11-15,20,26,43H,6-7,10,16-19,21-24H2,1-2H3,(H,42,45)(H,47,49)/t29-;26-/m00/s1
• InChIKey: ACIIJFPDBUDOIN-BUNSDTBSSA-N
• XLogP: 15.84
• TPSA: 316.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.73
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 157070161) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CC1(C)C.CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1.

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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is ACIIJFPDBUDOIN-BUNSDTBSSA-N. The full InChI is InChI=1S/C42H51ClF3N7O7S.C37H43ClF3N7O5S/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-22-47-36-31(59-27-28-11-7-6-8-12-28)15-17-34(49-36)61(56,57)51-37(54)30-14-16-32(48-35(30)43)53-23-18-33(50-53)58-24-10-19-41(20-21-41)42(44,45)46;1-35(2)22-26(23-43-35)10-6-19-42-33-28(53-24-25-8-4-3-5-9-25)12-14-31(45-33)54(50,51)47-34(49)27-11-13-29(44-32(27)38)48-20-15-30(46-48)52-21-7-16-36(17-18-36)37(39,40)41/h6-8,11-12,14-18,23,29H,9-10,13,19-22,24-27H2,1-5H3,(H,47,49)(H,51,54);3-5,8-9,11-15,20,26,43H,6-7,10,16-19,21-24H2,1-2H3,(H,42,45)(H,47,49)/t29-;26-/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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 1680.73 g/mol, XLogP of 15.84, 34 rotatable bonds, 5 hydrogen bond donors, and 23 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]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-5-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157070161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).