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

C32H36ClF3N6O7S — CID 139388980

IUPAC(4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C(F)(F)F)CC5)c4=O)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C32H36ClF3N6O7S/c1-30(2)18-20(19-42(30)29(45)46)6-4-15-37-23-8-3-9-25(38-23)50(47,48)40-27(43)21-10-11-24(39-26(21)33)41-16-5-7-22(28(41)44)49-17-14-31(12-13-31)32(34,35)36/h3,5,7-11,16,20H,4,6,12-15,17-19H2,1-2H3,(H,37,38)(H,40,43)(H,45,46)/t20-/m0/s1
InChIKeyYDRLEYLXWIHVST-FQEVSTJZSA-N
MW741.19 g/mol
LogP5.48
Rot. Bonds13

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

(4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139388980) has the molecular formula C32H36ClF3N6O7S and a molecular weight of 741.19 g/mol. Its IUPAC name is (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139388980
Molecular FormulaC32H36ClF3N6O7S
Molecular Weight741.19 g/mol
Exact Mass740.20
IUPAC Name(4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C(F)(F)F)CC5)c4=O)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C32H36ClF3N6O7S/c1-30(2)18-20(19-42(30)29(45)46)6-4-15-37-23-8-3-9-25(38-23)50(47,48)40-27(43)21-10-11-24(39-26(21)33)41-16-5-7-22(28(41)44)49-17-14-31(12-13-31)32(34,35)36/h3,5,7-11,16,20H,4,6,12-15,17-19H2,1-2H3,(H,37,38)(H,40,43)(H,45,46)/t20-/m0/s1
InChIKeyYDRLEYLXWIHVST-FQEVSTJZSA-N
XLogP5.48
TPSA172.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.19
LogP ≤ 55.48
H-Bond Donors ≤ 53
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'}

Analyze (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139388980) is (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C(F)(F)F)CC5)c4=O)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is YDRLEYLXWIHVST-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36ClF3N6O7S/c1-30(2)18-20(19-42(30)29(45)46)6-4-15-37-23-8-3-9-25(38-23)50(47,48)40-27(43)21-10-11-24(39-26(21)33)41-16-5-7-22(28(41)44)49-17-14-31(12-13-31)32(34,35)36/h3,5,7-11,16,20H,4,6,12-15,17-19H2,1-2H3,(H,37,38)(H,40,43)(H,45,46)/t20-/m0/s1.
What are the key properties of (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 741.19 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139388980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).