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

C21H18F3N5O3S — CID 130438584

IUPAC2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cc(OC)ccn2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H18F3N5O3S/c1-4-33(30,31)17-7-12(14-8-13(32-3)5-6-25-14)10-27-19(17)20-28-15-9-18(21(22,23)24)26-11-16(15)29(20)2/h5-11H,4H2,1-3H3
InChIKeyAOIHBAUSNBRDQV-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.91
Rot. Bonds5

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

2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 130438584) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID130438584
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cc(OC)ccn2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H18F3N5O3S/c1-4-33(30,31)17-7-12(14-8-13(32-3)5-6-25-14)10-27-19(17)20-28-15-9-18(21(22,23)24)26-11-16(15)29(20)2/h5-11H,4H2,1-3H3
InChIKeyAOIHBAUSNBRDQV-UHFFFAOYSA-N
XLogP3.91
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.91
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-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 130438584) is 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2cc(OC)ccn2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is AOIHBAUSNBRDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-4-33(30,31)17-7-12(14-8-13(32-3)5-6-25-14)10-27-19(17)20-28-15-9-18(21(22,23)24)26-11-16(15)29(20)2/h5-11H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(4-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 477.47 g/mol, XLogP of 3.91, 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-methoxy-2-pyridinyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 130438584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).