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

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

4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389112) has the molecular formula C31H37ClF3N7O6S and a molecular weight of 728.19 g/mol. Its IUPAC name is 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name	4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID	139389112
Molecular Formula	C31H37ClF3N7O6S
Molecular Weight	728.19 g/mol
Exact Mass	727.22
IUPAC Name	4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILES	CC1(C)CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5CC5C(F)(F)F)cn4)nc3Cl)n2)CN1C(=O)O
InChI	InChI=1S/C31H37ClF3N7O6S/c1-30(2)15-19(17-41(30)29(44)45)6-3-4-12-36-24-7-5-8-26(38-24)49(46,47)40-28(43)22-9-10-25(39-27(22)32)42-18-21(16-37-42)48-13-11-20-14-23(20)31(33,34)35/h5,7-10,16,18-20,23H,3-4,6,11-15,17H2,1-2H3,(H,36,38)(H,40,43)(H,44,45)
InChIKey	UKCPDDMCBMDGQK-UHFFFAOYSA-N
XLogP	5.76
TPSA	168.64 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.19
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389112) is 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5CC5C(F)(F)F)cn4)nc3Cl)n2)CN1C(=O)O.

What is the InChIKey of 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The InChIKey is UKCPDDMCBMDGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N7O6S/c1-30(2)15-19(17-41(30)29(44)45)6-3-4-12-36-24-7-5-8-26(38-24)49(46,47)40-28(43)22-9-10-25(39-27(22)32)42-18-21(16-37-42)48-13-11-20-14-23(20)31(33,34)35/h5,7-10,16,18-20,23H,3-4,6,11-15,17H2,1-2H3,(H,36,38)(H,40,43)(H,44,45).

What are the key properties of 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 728.19 g/mol, XLogP of 5.76, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[[2-chloro-6-[4-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).