2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C22H17F6N5O3S — CID 118900959

IUPAC2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C22H17F6N5O3S/c1-4-37(35,36)15-7-11(13-8-12(5-6-29-13)21(23,24)25)10-30-17(15)19-31-14-9-16(22(26,27)28)32(2)20(34)18(14)33(19)3/h5-10H,4H2,1-3H3
InChIKeyCIRORTJMUUQCMY-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.23
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118900959) has the molecular formula C22H17F6N5O3S and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118900959
Molecular FormulaC22H17F6N5O3S
Molecular Weight545.47 g/mol
Exact Mass545.10
IUPAC Name2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C22H17F6N5O3S/c1-4-37(35,36)15-7-11(13-8-12(5-6-29-13)21(23,24)25)10-30-17(15)19-31-14-9-16(22(26,27)28)32(2)20(34)18(14)33(19)3/h5-10H,4H2,1-3H3
InChIKeyCIRORTJMUUQCMY-UHFFFAOYSA-N
XLogP4.23
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.23
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-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118900959) is 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is CIRORTJMUUQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O3S/c1-4-37(35,36)15-7-11(13-8-12(5-6-29-13)21(23,24)25)10-30-17(15)19-31-14-9-16(22(26,27)28)32(2)20(34)18(14)33(19)3/h5-10H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 545.47 g/mol, XLogP of 4.23, 4 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-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118900959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).