2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C22H16F6N4O3S — CID 118656817

IUPAC2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H16F6N4O3S/c1-3-36(33,34)17-8-13(12-4-6-14(7-5-12)35-22(26,27)28)10-30-19(17)20-31-15-9-18(21(23,24)25)29-11-16(15)32(20)2/h4-11H,3H2,1-2H3
InChIKeyONSPJLGMQSRWIZ-UHFFFAOYSA-N
MW530.45 g/mol
LogP5.41
Rot. Bonds5

About 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118656817) has the molecular formula C22H16F6N4O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118656817
Molecular FormulaC22H16F6N4O3S
Molecular Weight530.45 g/mol
Exact Mass530.08
IUPAC Name2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H16F6N4O3S/c1-3-36(33,34)17-8-13(12-4-6-14(7-5-12)35-22(26,27)28)10-30-19(17)20-31-15-9-18(21(23,24)25)29-11-16(15)32(20)2/h4-11H,3H2,1-2H3
InChIKeyONSPJLGMQSRWIZ-UHFFFAOYSA-N
XLogP5.41
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118656817) is 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is ONSPJLGMQSRWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3S/c1-3-36(33,34)17-8-13(12-4-6-14(7-5-12)35-22(26,27)28)10-30-19(17)20-31-15-9-18(21(23,24)25)29-11-16(15)32(20)2/h4-11H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 530.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118656817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).