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

C30H35ClF3N7O6S — CID 139388969

IUPAC4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C30H35ClF3N7O6S/c1-28(2)17-19(18-40(28)27(43)44)9-14-35-21-5-3-6-24(36-21)48(45,46)39-26(42)20-7-8-22(37-25(20)31)41-15-10-23(38-41)47-16-4-11-29(12-13-29)30(32,33)34/h3,5-8,10,15,19H,4,9,11-14,16-18H2,1-2H3,(H,35,36)(H,39,42)(H,43,44)
InChIKeyPNONTSCPYUBPHD-UHFFFAOYSA-N
MW714.17 g/mol
LogP5.52
Rot. Bonds13

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

4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139388969) has the molecular formula C30H35ClF3N7O6S and a molecular weight of 714.17 g/mol. Its IUPAC name is 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139388969
Molecular FormulaC30H35ClF3N7O6S
Molecular Weight714.17 g/mol
Exact Mass713.20
IUPAC Name4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C30H35ClF3N7O6S/c1-28(2)17-19(18-40(28)27(43)44)9-14-35-21-5-3-6-24(36-21)48(45,46)39-26(42)20-7-8-22(37-25(20)31)41-15-10-23(38-41)47-16-4-11-29(12-13-29)30(32,33)34/h3,5-8,10,15,19H,4,9,11-14,16-18H2,1-2H3,(H,35,36)(H,39,42)(H,43,44)
InChIKeyPNONTSCPYUBPHD-UHFFFAOYSA-N
XLogP5.52
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.17
LogP ≤ 55.52
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-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139388969) is 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is PNONTSCPYUBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N7O6S/c1-28(2)17-19(18-40(28)27(43)44)9-14-35-21-5-3-6-24(36-21)48(45,46)39-26(42)20-7-8-22(37-25(20)31)41-15-10-23(38-41)47-16-4-11-29(12-13-29)30(32,33)34/h3,5-8,10,15,19H,4,9,11-14,16-18H2,1-2H3,(H,35,36)(H,39,42)(H,43,44).
What are the key properties of 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 714.17 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139388969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).