(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-carboxylic acid

C₃₈H₄₃ClF₃N₇O₇S — CID 139389121

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 139389121) has the molecular formula C₃₈H₄₃ClF₃N₇O₇S and a molecular weight of 834.32 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 139389121
• Molecular Formula: C₃₈H₄₃ClF₃N₇O₇S
• Molecular Weight: 834.32 g/mol
• Exact Mass: 833.26
• IUPAC Name: (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-carboxylic acid
• SMILES: CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1C(=O)O
• InChI: InChI=1S/C38H43ClF3N7O7S/c1-36(2)22-26(23-48(36)35(51)52)10-6-19-43-33-28(56-24-25-8-4-3-5-9-25)12-14-31(45-33)57(53,54)47-34(50)27-11-13-29(44-32(27)39)49-20-15-30(46-49)55-21-7-16-37(17-18-37)38(40,41)42/h3-5,8-9,11-15,20,26H,6-7,10,16-19,21-24H2,1-2H3,(H,43,45)(H,47,50)(H,51,52)/t26-/m0/s1
• InChIKey: UAVYTTDVGVFDTI-SANMLTNESA-N
• XLogP: 7.49
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.32
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 139389121) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid is CC1(C)C[C@H](CCCNc2nc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)ccc2OCc2ccccc2)CN1C(=O)O.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is UAVYTTDVGVFDTI-SANMLTNESA-N. The full InChI is InChI=1S/C38H43ClF3N7O7S/c1-36(2)22-26(23-48(36)35(51)52)10-6-19-43-33-28(56-24-25-8-4-3-5-9-25)12-14-31(45-33)57(53,54)47-34(50)27-11-13-29(44-32(27)39)49-20-15-30(46-49)55-21-7-16-37(17-18-37)38(40,41)42/h3-5,8-9,11-15,20,26H,6-7,10,16-19,21-24H2,1-2H3,(H,43,45)(H,47,50)(H,51,52)/t26-/m0/s1.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 834.32 g/mol, XLogP of 7.49, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 139389121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389121 — identifiers, structure, computed properties (public domain)

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