3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid

C20H17Cl2F3N6O5S — CID 143610134

IUPAC3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid
SMILESCOC1CN(C(=O)O)CC1n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17Cl2F3N6O5S/c1-36-16-8-30(19(32)33)7-15(16)31-9-27-28-18(31)17-14(4-10(21)6-26-17)29-37(34,35)11-2-3-13(22)12(5-11)20(23,24)25/h2-6,9,15-16,29H,7-8H2,1H3,(H,32,33)
InChIKeyUAPKQXCQVDFVIQ-UHFFFAOYSA-N
MW581.36 g/mol
LogP4.02
Rot. Bonds6

About 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid

3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid (PubChem CID 143610134) has the molecular formula C20H17Cl2F3N6O5S and a molecular weight of 581.36 g/mol. Its IUPAC name is 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid
PubChem CID143610134
Molecular FormulaC20H17Cl2F3N6O5S
Molecular Weight581.36 g/mol
Exact Mass580.03
IUPAC Name3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid
SMILESCOC1CN(C(=O)O)CC1n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17Cl2F3N6O5S/c1-36-16-8-30(19(32)33)7-15(16)31-9-27-28-18(31)17-14(4-10(21)6-26-17)29-37(34,35)11-2-3-13(22)12(5-11)20(23,24)25/h2-6,9,15-16,29H,7-8H2,1H3,(H,32,33)
InChIKeyUAPKQXCQVDFVIQ-UHFFFAOYSA-N
XLogP4.02
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24803453
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium
CID 159443290
5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]-4-phenyl-1,2,4-triazole-3-carboxamide
CID 24804929
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
CID 159754215
N-[5-bromo-2-[4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 24803290
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
CID 11635148
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N'-[5-chloro-2-(5-chloro-4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonohydrazide
CID 87190669
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-oxo-1H-pyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 159612739

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid (CID 143610134) is 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid is COC1CN(C(=O)O)CC1n1cnnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is UAPKQXCQVDFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N6O5S/c1-36-16-8-30(19(32)33)7-15(16)31-9-27-28-18(31)17-14(4-10(21)6-26-17)29-37(34,35)11-2-3-13(22)12(5-11)20(23,24)25/h2-6,9,15-16,29H,7-8H2,1H3,(H,32,33).
What are the key properties of 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid?
3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 581.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 143610134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).