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

C18H17BrF3N5O2S — CID 155172215

IUPAC2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)c1cc(Br)c(N)nc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C18H17BrF3N5O2S/c1-3-30(29)11-6-9(19)15(23)25-13(11)16-24-10-7-12(18(20,21)22)27(8-4-5-8)17(28)14(10)26(16)2/h6-8H,3-5H2,1-2H3,(H2,23,25)
InChIKeyVILSHTWKSIDUFU-UHFFFAOYSA-N
MW504.33 g/mol
LogP3.62
Rot. Bonds4

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

2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 155172215) has the molecular formula C18H17BrF3N5O2S and a molecular weight of 504.33 g/mol. Its IUPAC name is 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID155172215
Molecular FormulaC18H17BrF3N5O2S
Molecular Weight504.33 g/mol
Exact Mass503.02
IUPAC Name2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)c1cc(Br)c(N)nc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C18H17BrF3N5O2S/c1-3-30(29)11-6-9(19)15(23)25-13(11)16-24-10-7-12(18(20,21)22)27(8-4-5-8)17(28)14(10)26(16)2/h6-8H,3-5H2,1-2H3,(H2,23,25)
InChIKeyVILSHTWKSIDUFU-UHFFFAOYSA-N
XLogP3.62
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 155172215) is 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)c1cc(Br)c(N)nc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C.
What is the InChIKey of 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is VILSHTWKSIDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N5O2S/c1-3-30(29)11-6-9(19)15(23)25-13(11)16-24-10-7-12(18(20,21)22)27(8-4-5-8)17(28)14(10)26(16)2/h6-8H,3-5H2,1-2H3,(H2,23,25).
What are the key properties of 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 504.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 155172215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).