(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C31H36ClF3N6O7S — CID 139389050

IUPAC(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)nc1OCCC[C@@H]1CN(C(=O)O)C(C)(C)C1
InChIInChI=1S/C31H36ClF3N6O7S/c1-19-6-9-24(37-27(19)48-15-4-5-20-17-29(2,3)40(18-20)28(43)44)49(45,46)39-26(42)21-7-8-22(36-25(21)32)41-14-10-23(38-41)47-16-13-30(11-12-30)31(33,34)35/h6-10,14,20H,4-5,11-13,15-18H2,1-3H3,(H,39,42)(H,43,44)/t20-/m0/s1
InChIKeyNHTVJSMUEFPYOR-FQEVSTJZSA-N
MW729.18 g/mol
LogP5.79
Rot. Bonds13

About (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389050) has the molecular formula C31H36ClF3N6O7S and a molecular weight of 729.18 g/mol. Its IUPAC name is (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389050
Molecular FormulaC31H36ClF3N6O7S
Molecular Weight729.18 g/mol
Exact Mass728.20
IUPAC Name(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)nc1OCCC[C@@H]1CN(C(=O)O)C(C)(C)C1
InChIInChI=1S/C31H36ClF3N6O7S/c1-19-6-9-24(37-27(19)48-15-4-5-20-17-29(2,3)40(18-20)28(43)44)49(45,46)39-26(42)21-7-8-22(36-25(21)32)41-14-10-23(38-41)47-16-13-30(11-12-30)31(33,34)35/h6-10,14,20H,4-5,11-13,15-18H2,1-3H3,(H,39,42)(H,43,44)/t20-/m0/s1
InChIKeyNHTVJSMUEFPYOR-FQEVSTJZSA-N
XLogP5.79
TPSA165.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.18
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389050) is (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)nc1OCCC[C@@H]1CN(C(=O)O)C(C)(C)C1.
What is the InChIKey of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is NHTVJSMUEFPYOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36ClF3N6O7S/c1-19-6-9-24(37-27(19)48-15-4-5-20-17-29(2,3)40(18-20)28(43)44)49(45,46)39-26(42)21-7-8-22(36-25(21)32)41-14-10-23(38-41)47-16-13-30(11-12-30)31(33,34)35/h6-10,14,20H,4-5,11-13,15-18H2,1-3H3,(H,39,42)(H,43,44)/t20-/m0/s1.
What are the key properties of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 729.18 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).