2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C24H19F3N6O2S — CID 118656814

IUPAC2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(-n3cccn3)cc2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C24H19F3N6O2S/c1-3-36(34,35)20-11-16(15-5-7-17(8-6-15)33-10-4-9-30-33)13-29-22(20)23-31-18-12-21(24(25,26)27)28-14-19(18)32(23)2/h4-14H,3H2,1-2H3
InChIKeyQAOHUQBVMZDIEC-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.70
Rot. Bonds5

About 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118656814) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118656814
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(-n3cccn3)cc2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C24H19F3N6O2S/c1-3-36(34,35)20-11-16(15-5-7-17(8-6-15)33-10-4-9-30-33)13-29-22(20)23-31-18-12-21(24(25,26)27)28-14-19(18)32(23)2/h4-14H,3H2,1-2H3
InChIKeyQAOHUQBVMZDIEC-UHFFFAOYSA-N
XLogP4.70
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118656814) is 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccc(-n3cccn3)cc2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is QAOHUQBVMZDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-3-36(34,35)20-11-16(15-5-7-17(8-6-15)33-10-4-9-30-33)13-29-22(20)23-31-18-12-21(24(25,26)27)28-14-19(18)32(23)2/h4-14H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 512.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118656814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).