methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate

C17H18FN3O3 — CID 118045986

IUPACmethyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F
InChIInChI=1S/C17H18FN3O3/c1-23-17(22)12-3-2-11(8-13(12)18)15-16(19)20-9-14(21-15)10-4-6-24-7-5-10/h2-3,8-10H,4-7H2,1H3,(H2,19,20)
InChIKeyXXPYYPWSJAWUAG-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate

methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045986) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045986
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Namemethyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F
InChIInChI=1S/C17H18FN3O3/c1-23-17(22)12-3-2-11(8-13(12)18)15-16(19)20-9-14(21-15)10-4-6-24-7-5-10/h2-3,8-10H,4-7H2,1H3,(H2,19,20)
InChIKeyXXPYYPWSJAWUAG-UHFFFAOYSA-N
XLogP2.55
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000
methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 123762473
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 118046935
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 159409085
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118046027
4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045383
tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
CID 118045554
methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 144840477
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide
CID 118046014
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
CID 134503773
cyclohexanol;ethane;methyl 4-(3-aminopyrazin-2-yl)-2-fluorobenzoate
CID 144840536
4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 139407135

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 118045986) is methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is XXPYYPWSJAWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-23-17(22)12-3-2-11(8-13(12)18)15-16(19)20-9-14(21-15)10-4-6-24-7-5-10/h2-3,8-10H,4-7H2,1H3,(H2,19,20).
What are the key properties of methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 331.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).