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

C18H16BrF3N4OS — CID 129164636

IUPAC2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C18H16BrF3N4OS/c1-3-28-12-6-9(19)8-23-14(12)16-24-11-7-13(18(20,21)22)26(10-4-5-10)17(27)15(11)25(16)2/h6-8,10H,3-5H2,1-2H3
InChIKeyPTALPYMJIVENAZ-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.03
Rot. Bonds4

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

2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 129164636) has the molecular formula C18H16BrF3N4OS and a molecular weight of 473.32 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID129164636
Molecular FormulaC18H16BrF3N4OS
Molecular Weight473.32 g/mol
Exact Mass472.02
IUPAC Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C18H16BrF3N4OS/c1-3-28-12-6-9(19)8-23-14(12)16-24-11-7-13(18(20,21)22)26(10-4-5-10)17(27)15(11)25(16)2/h6-8,10H,3-5H2,1-2H3
InChIKeyPTALPYMJIVENAZ-UHFFFAOYSA-N
XLogP5.03
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 129164636) is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C.
What is the InChIKey of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is PTALPYMJIVENAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N4OS/c1-3-28-12-6-9(19)8-23-14(12)16-24-11-7-13(18(20,21)22)26(10-4-5-10)17(27)15(11)25(16)2/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 473.32 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 129164636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).