4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C32H39ClF3N7O6S — CID 139389036

IUPAC4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CC5C(F)(F)F)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C32H39ClF3N7O6S/c1-31(2)18-20(19-42(31)30(45)46)7-4-3-5-14-37-24-8-6-9-27(38-24)50(47,48)41-29(44)22-10-11-25(39-28(22)33)43-15-12-26(40-43)49-16-13-21-17-23(21)32(34,35)36/h6,8-12,15,20-21,23H,3-5,7,13-14,16-19H2,1-2H3,(H,37,38)(H,41,44)(H,45,46)
InChIKeyBPFOZQQILCKORD-UHFFFAOYSA-N
MW742.22 g/mol
LogP6.15
Rot. Bonds15

About 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389036) has the molecular formula C32H39ClF3N7O6S and a molecular weight of 742.22 g/mol. Its IUPAC name is 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389036
Molecular FormulaC32H39ClF3N7O6S
Molecular Weight742.22 g/mol
Exact Mass741.23
IUPAC Name4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CC5C(F)(F)F)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C32H39ClF3N7O6S/c1-31(2)18-20(19-42(31)30(45)46)7-4-3-5-14-37-24-8-6-9-27(38-24)50(47,48)41-29(44)22-10-11-25(39-28(22)33)43-15-12-26(40-43)49-16-13-21-17-23(21)32(34,35)36/h6,8-12,15,20-21,23H,3-5,7,13-14,16-19H2,1-2H3,(H,37,38)(H,41,44)(H,45,46)
InChIKeyBPFOZQQILCKORD-UHFFFAOYSA-N
XLogP6.15
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.22
LogP ≤ 56.15
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 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389036) is 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC(CCCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CC5C(F)(F)F)n4)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is BPFOZQQILCKORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF3N7O6S/c1-31(2)18-20(19-42(31)30(45)46)7-4-3-5-14-37-24-8-6-9-27(38-24)50(47,48)41-29(44)22-10-11-25(39-28(22)33)43-15-12-26(40-43)49-16-13-21-17-23(21)32(34,35)36/h6,8-12,15,20-21,23H,3-5,7,13-14,16-19H2,1-2H3,(H,37,38)(H,41,44)(H,45,46).
What are the key properties of 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 742.22 g/mol, XLogP of 6.15, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[6-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).