2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C17H17BrF3N5O3S — CID 135333725

IUPAC2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCn1c(C(F)(F)F)cc2nc(-c3nc(N)c(Br)cc3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C17H17BrF3N5O3S/c1-4-26-11(17(19,20)21)7-9-13(16(26)27)25(3)15(23-9)12-10(30(28,29)5-2)6-8(18)14(22)24-12/h6-7H,4-5H2,1-3H3,(H2,22,24)
InChIKeyFRTNDFVJHXHIIM-UHFFFAOYSA-N
MW508.32 g/mol
LogP2.97
Rot. Bonds4

About 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 135333725) has the molecular formula C17H17BrF3N5O3S and a molecular weight of 508.32 g/mol. Its IUPAC name is 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID135333725
Molecular FormulaC17H17BrF3N5O3S
Molecular Weight508.32 g/mol
Exact Mass507.02
IUPAC Name2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCn1c(C(F)(F)F)cc2nc(-c3nc(N)c(Br)cc3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C17H17BrF3N5O3S/c1-4-26-11(17(19,20)21)7-9-13(16(26)27)25(3)15(23-9)12-10(30(28,29)5-2)6-8(18)14(22)24-12/h6-7H,4-5H2,1-3H3,(H2,22,24)
InChIKeyFRTNDFVJHXHIIM-UHFFFAOYSA-N
XLogP2.97
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 135333725) is 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCn1c(C(F)(F)F)cc2nc(-c3nc(N)c(Br)cc3S(=O)(=O)CC)n(C)c2c1=O.
What is the InChIKey of 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is FRTNDFVJHXHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N5O3S/c1-4-26-11(17(19,20)21)7-9-13(16(26)27)25(3)15(23-9)12-10(30(28,29)5-2)6-8(18)14(22)24-12/h6-7H,4-5H2,1-3H3,(H2,22,24).
What are the key properties of 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 508.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 135333725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).