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

C28H31ClF3N7O6S — CID 139389686

IUPAC5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CCC(CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O
InChIInChI=1S/C28H31ClF3N7O6S/c1-26(2)10-8-17(39(26)25(41)42)16-33-19-4-3-5-22(34-19)46(43,44)37-24(40)18-6-7-20(35-23(18)29)38-14-9-21(36-38)45-15-13-27(11-12-27)28(30,31)32/h3-7,9,14,17H,8,10-13,15-16H2,1-2H3,(H,33,34)(H,37,40)(H,41,42)
InChIKeyPYVAPMUDWNDJEL-UHFFFAOYSA-N
MW686.11 g/mol
LogP4.88
Rot. Bonds11

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

5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389686) has the molecular formula C28H31ClF3N7O6S and a molecular weight of 686.11 g/mol. Its IUPAC name is 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389686
Molecular FormulaC28H31ClF3N7O6S
Molecular Weight686.11 g/mol
Exact Mass685.17
IUPAC Name5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CCC(CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O
InChIInChI=1S/C28H31ClF3N7O6S/c1-26(2)10-8-17(39(26)25(41)42)16-33-19-4-3-5-22(34-19)46(43,44)37-24(40)18-6-7-20(35-23(18)29)38-14-9-21(36-38)45-15-13-27(11-12-27)28(30,31)32/h3-7,9,14,17H,8,10-13,15-16H2,1-2H3,(H,33,34)(H,37,40)(H,41,42)
InChIKeyPYVAPMUDWNDJEL-UHFFFAOYSA-N
XLogP4.88
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.11
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389686) is 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CCC(CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1C(=O)O.
What is the InChIKey of 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is PYVAPMUDWNDJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O6S/c1-26(2)10-8-17(39(26)25(41)42)16-33-19-4-3-5-22(34-19)46(43,44)37-24(40)18-6-7-20(35-23(18)29)38-14-9-21(36-38)45-15-13-27(11-12-27)28(30,31)32/h3-7,9,14,17H,8,10-13,15-16H2,1-2H3,(H,33,34)(H,37,40)(H,41,42).
What are the key properties of 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 686.11 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).