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

C32H39ClF3N7O6S — CID 139389037

IUPAC4-[5-[[6-[[2-chloro-6-[3-[2-[1-(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(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C32H39ClF3N7O6S/c1-30(2)19-21(20-42(30)29(45)46)7-4-3-5-16-37-23-8-6-9-26(38-23)50(47,48)41-28(44)22-10-11-24(39-27(22)33)43-17-12-25(40-43)49-18-15-31(13-14-31)32(34,35)36/h6,8-12,17,21H,3-5,7,13-16,18-20H2,1-2H3,(H,37,38)(H,41,44)(H,45,46)
InChIKeyXHEDAVCHCNZAOP-UHFFFAOYSA-N
MW742.22 g/mol
LogP6.30
Rot. Bonds15

About 4-[5-[[6-[[2-chloro-6-[3-[2-[1-(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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389037) 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-[1-(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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389037
Molecular FormulaC32H39ClF3N7O6S
Molecular Weight742.22 g/mol
Exact Mass741.23
IUPAC Name4-[5-[[6-[[2-chloro-6-[3-[2-[1-(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(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C32H39ClF3N7O6S/c1-30(2)19-21(20-42(30)29(45)46)7-4-3-5-16-37-23-8-6-9-26(38-23)50(47,48)41-28(44)22-10-11-24(39-27(22)33)43-17-12-25(40-43)49-18-15-31(13-14-31)32(34,35)36/h6,8-12,17,21H,3-5,7,13-16,18-20H2,1-2H3,(H,37,38)(H,41,44)(H,45,46)
InChIKeyXHEDAVCHCNZAOP-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
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-[1-(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-[1-(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-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389037) is 4-[5-[[6-[[2-chloro-6-[3-[2-[1-(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-[1-(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-[1-(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(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of 4-[5-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]pentyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is XHEDAVCHCNZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF3N7O6S/c1-30(2)19-21(20-42(30)29(45)46)7-4-3-5-16-37-23-8-6-9-26(38-23)50(47,48)41-28(44)22-10-11-24(39-27(22)33)43-17-12-25(40-43)49-18-15-31(13-14-31)32(34,35)36/h6,8-12,17,21H,3-5,7,13-16,18-20H2,1-2H3,(H,37,38)(H,41,44)(H,45,46).
What are the key properties of 4-[5-[[6-[[2-chloro-6-[3-[2-[1-(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-[1-(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 6.30, 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-[1-(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 139389037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).