(4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C31H37ClFN5O6S — CID 139389373

IUPAC(4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C31H37ClFN5O6S/c1-19(2)18-44-23-14-21(13-22(33)15-23)25-11-10-24(28(32)35-25)29(39)37-45(42,43)27-9-5-8-26(36-27)34-12-6-7-20-16-31(3,4)38(17-20)30(40)41/h5,8-11,13-15,19-20H,6-7,12,16-18H2,1-4H3,(H,34,36)(H,37,39)(H,40,41)/t20-/m0/s1
InChIKeyYENHWBNFEVALTK-FQEVSTJZSA-N
MW662.18 g/mol
LogP6.06
Rot. Bonds12

About (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

(4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389373) has the molecular formula C31H37ClFN5O6S and a molecular weight of 662.18 g/mol. Its IUPAC name is (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]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-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389373
Molecular FormulaC31H37ClFN5O6S
Molecular Weight662.18 g/mol
Exact Mass661.21
IUPAC Name(4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C31H37ClFN5O6S/c1-19(2)18-44-23-14-21(13-22(33)15-23)25-11-10-24(28(32)35-25)29(39)37-45(42,43)27-9-5-8-26(36-27)34-12-6-7-20-16-31(3,4)38(17-20)30(40)41/h5,8-11,13-15,19-20H,6-7,12,16-18H2,1-4H3,(H,34,36)(H,37,39)(H,40,41)/t20-/m0/s1
InChIKeyYENHWBNFEVALTK-FQEVSTJZSA-N
XLogP6.06
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.18
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-fluoro-5-(2-methylpropoxy)phenyl]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-[3-fluoro-5-(2-methylpropoxy)phenyl]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-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389373) is (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]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-[3-fluoro-5-(2-methylpropoxy)phenyl]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-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)c1.
What is the InChIKey of (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is YENHWBNFEVALTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H37ClFN5O6S/c1-19(2)18-44-23-14-21(13-22(33)15-23)25-11-10-24(28(32)35-25)29(39)37-45(42,43)27-9-5-8-26(36-27)34-12-6-7-20-16-31(3,4)38(17-20)30(40)41/h5,8-11,13-15,19-20H,6-7,12,16-18H2,1-4H3,(H,34,36)(H,37,39)(H,40,41)/t20-/m0/s1.
What are the key properties of (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 662.18 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).