2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one

C18H19BrN4O3S — CID 170041474

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C18H19BrN4O3S/c1-4-27(25,26)14-8-11(19)9-20-15(14)17-21-13-7-10(2)23(12-5-6-12)18(24)16(13)22(17)3/h7-9,12H,4-6H2,1-3H3
InChIKeyYLTCRWKVQMMJIB-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.00
Rot. Bonds4

About 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one (PubChem CID 170041474) has the molecular formula C18H19BrN4O3S and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one
PubChem CID170041474
Molecular FormulaC18H19BrN4O3S
Molecular Weight451.35 g/mol
Exact Mass450.04
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C18H19BrN4O3S/c1-4-27(25,26)14-8-11(19)9-20-15(14)17-21-13-7-10(2)23(12-5-6-12)18(24)16(13)22(17)3/h7-9,12H,4-6H2,1-3H3
InChIKeyYLTCRWKVQMMJIB-UHFFFAOYSA-N
XLogP3.00
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one (CID 170041474) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C)n(C3CC3)c(=O)c2n1C.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one?
The InChIKey is YLTCRWKVQMMJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3S/c1-4-27(25,26)14-8-11(19)9-20-15(14)17-21-13-7-10(2)23(12-5-6-12)18(24)16(13)22(17)3/h7-9,12H,4-6H2,1-3H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one has a molecular weight of 451.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 170041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).