2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine

C18H12F3I2N5O2S — CID 134560523

IUPAC2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(I)ccn2c1I
InChIInChI=1S/C18H12F3I2N5O2S/c1-2-31(29,30)12-8-11(28-6-4-13(26-28)18(19,20)21)9-24-15(12)16-17(23)27-5-3-10(22)7-14(27)25-16/h3-9H,2H2,1H3
InChIKeyMOMBCNWQLUOPGO-UHFFFAOYSA-N
MW673.20 g/mol
LogP4.60
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine

2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine (PubChem CID 134560523) has the molecular formula C18H12F3I2N5O2S and a molecular weight of 673.20 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine
PubChem CID134560523
Molecular FormulaC18H12F3I2N5O2S
Molecular Weight673.20 g/mol
Exact Mass672.88
IUPAC Name2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(I)ccn2c1I
InChIInChI=1S/C18H12F3I2N5O2S/c1-2-31(29,30)12-8-11(28-6-4-13(26-28)18(19,20)21)9-24-15(12)16-17(23)27-5-3-10(22)7-14(27)25-16/h3-9H,2H2,1H3
InChIKeyMOMBCNWQLUOPGO-UHFFFAOYSA-N
XLogP4.60
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.20
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
CID 157038122
2-[5-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438583
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 155730506
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
5-ethylsulfonyl-N,N-dimethyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-3-amine
CID 156834337
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine
CID 166717272
3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 121485081
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 130438571
5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834309
2-[3-ethylsulfonyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 142468729
2-[6-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 158048184
2-(4-tert-butyl-2-ethylsulfonylphenyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 155076701

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine (CID 134560523) is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine is CCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(I)ccn2c1I.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine?
The InChIKey is MOMBCNWQLUOPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3I2N5O2S/c1-2-31(29,30)12-8-11(28-6-4-13(26-28)18(19,20)21)9-24-15(12)16-17(23)27-5-3-10(22)7-14(27)25-16/h3-9H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine?
2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine has a molecular weight of 673.20 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,7-diiodoimidazo[1,2-a]pyridine is sourced from PubChem (CID 134560523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).