5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one

C18H19BrCl2FN3O3 — CID 71580215

IUPAC5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one
SMILESCOc1cc(Cl)c(Nc2nc(Br)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1
InChIInChI=1S/C18H19BrCl2FN3O3/c1-27-11-6-12(20)16(13(21)7-11)24-17-18(26)25(8-15(19)23-17)14(10-2-3-10)9-28-5-4-22/h6-8,10,14H,2-5,9H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyATTHUJRLLSVDIF-AWEZNQCLSA-N
MW495.18 g/mol
LogP5.00
Rot. Bonds9

About 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one

5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one (PubChem CID 71580215) has the molecular formula C18H19BrCl2FN3O3 and a molecular weight of 495.18 g/mol. Its IUPAC name is 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one
PubChem CID71580215
Molecular FormulaC18H19BrCl2FN3O3
Molecular Weight495.18 g/mol
Exact Mass493.00
IUPAC Name5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one
SMILESCOc1cc(Cl)c(Nc2nc(Br)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1
InChIInChI=1S/C18H19BrCl2FN3O3/c1-27-11-6-12(20)16(13(21)7-11)24-17-18(26)25(8-15(19)23-17)14(10-2-3-10)9-28-5-4-22/h6-8,10,14H,2-5,9H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyATTHUJRLLSVDIF-AWEZNQCLSA-N
XLogP5.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.18
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one?
The IUPAC name of 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one (CID 71580215) is 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one is COc1cc(Cl)c(Nc2nc(Br)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1.
What is the InChIKey of 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one?
The InChIKey is ATTHUJRLLSVDIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19BrCl2FN3O3/c1-27-11-6-12(20)16(13(21)7-11)24-17-18(26)25(8-15(19)23-17)14(10-2-3-10)9-28-5-4-22/h6-8,10,14H,2-5,9H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one?
5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one has a molecular weight of 495.18 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1R)-1-cyclopropyl-2-(2-fluoroethoxy)ethyl]-3-(2,6-dichloro-4-methoxyanilino)pyrazin-2-one is sourced from PubChem (CID 71580215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).