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

C17H18FN3O3 — CID 141444443

IUPAC[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate
SMILESNc1ncc(C2CCC(O)CC2)nc1OC(=O)c1ccccc1F
InChIInChI=1S/C17H18FN3O3/c18-13-4-2-1-3-12(13)17(23)24-16-15(19)20-9-14(21-16)10-5-7-11(22)8-6-10/h1-4,9-11,22H,5-8H2,(H2,19,20)
InChIKeyQPCIKSCJSSITKB-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.44
Rot. Bonds3

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

[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate (PubChem CID 141444443) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate
PubChem CID141444443
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate
SMILESNc1ncc(C2CCC(O)CC2)nc1OC(=O)c1ccccc1F
InChIInChI=1S/C17H18FN3O3/c18-13-4-2-1-3-12(13)17(23)24-16-15(19)20-9-14(21-16)10-5-7-11(22)8-6-10/h1-4,9-11,22H,5-8H2,(H2,19,20)
InChIKeyQPCIKSCJSSITKB-UHFFFAOYSA-N
XLogP2.44
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate
CID 141444462
methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
CID 118046404
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045986
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
CID 134503773
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-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 123762473
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
CID 159399709
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045534
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 122412819
(2-chloropyrimidin-4-yl) 2-fluorobenzoate
CID 154928170

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate?
The IUPAC name of [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate (CID 141444443) is [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate?
The canonical SMILES for [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate is Nc1ncc(C2CCC(O)CC2)nc1OC(=O)c1ccccc1F.
What is the InChIKey of [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate?
The InChIKey is QPCIKSCJSSITKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-4-2-1-3-12(13)17(23)24-16-15(19)20-9-14(21-16)10-5-7-11(22)8-6-10/h1-4,9-11,22H,5-8H2,(H2,19,20).
What are the key properties of [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate?
[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate has a molecular weight of 331.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 141444443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).