N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C18H20BrF2N3O — CID 90390542

IUPACN'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(O[C@H](C)c2cc(F)cc(F)c2)nc1C
InChIInChI=1S/C18H20BrF2N3O/c1-5-24(4)10-22-17-9-16(19)18(23-11(17)2)25-12(3)13-6-14(20)8-15(21)7-13/h6-10,12H,5H2,1-4H3/b22-10+/t12-/m1/s1
InChIKeyQUBHBTSVQMARKX-OWGFIJSYSA-N
MW412.28 g/mol
LogP5.18
Rot. Bonds6

About N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 90390542) has the molecular formula C18H20BrF2N3O and a molecular weight of 412.28 g/mol. Its IUPAC name is N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID90390542
Molecular FormulaC18H20BrF2N3O
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC NameN'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(O[C@H](C)c2cc(F)cc(F)c2)nc1C
InChIInChI=1S/C18H20BrF2N3O/c1-5-24(4)10-22-17-9-16(19)18(23-11(17)2)25-12(3)13-6-14(20)8-15(21)7-13/h6-10,12H,5H2,1-4H3/b22-10+/t12-/m1/s1
InChIKeyQUBHBTSVQMARKX-OWGFIJSYSA-N
XLogP5.18
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 90390542) is N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(O[C@H](C)c2cc(F)cc(F)c2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is QUBHBTSVQMARKX-OWGFIJSYSA-N. The full InChI is InChI=1S/C18H20BrF2N3O/c1-5-24(4)10-22-17-9-16(19)18(23-11(17)2)25-12(3)13-6-14(20)8-15(21)7-13/h6-10,12H,5H2,1-4H3/b22-10+/t12-/m1/s1.
What are the key properties of N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 412.28 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 90390542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).