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

C18H20FN3O3 — CID 118046000

IUPACmethyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F
InChIInChI=1S/C18H20FN3O3/c1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10/h4,7-10,12,23H,2-3,5-6H2,1H3,(H2,20,21)
InChIKeyKSWAXAVMWCPFQY-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.67
Rot. Bonds3

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

methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118046000) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118046000
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F
InChIInChI=1S/C18H20FN3O3/c1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10/h4,7-10,12,23H,2-3,5-6H2,1H3,(H2,20,21)
InChIKeyKSWAXAVMWCPFQY-UHFFFAOYSA-N
XLogP2.67
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
CID 124191959
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045421
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide
CID 118045716
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118046098
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118046538
4-[3-Amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118723893
Methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
CID 140885318
4-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid
CID 77844748
4-{2-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl}benzoic acid
CID 90310877
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-4-(trifluoromethyl)biphenyl-2-carboxylic acid
CID 90313214
4-(([4''-(5-Aminopyrazin-2-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 118046000) is methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is KSWAXAVMWCPFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10/h4,7-10,12,23H,2-3,5-6H2,1H3,(H2,20,21).
What are the key properties of methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 345.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118046000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).