[4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

C38H42F2N6O5 — CID 118049785

IUPAC[4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccc(-c5nc(C6CCC(O)CC6)cnc5N)cc4F)CC3)cnc2N)cc1F
InChIInChI=1S/C38H42F2N6O5/c1-38(2,3)51-37(49)27-15-9-23(17-29(27)40)33-35(42)44-19-31(46-33)21-6-12-25(13-7-21)50-36(48)26-14-8-22(16-28(26)39)32-34(41)43-18-30(45-32)20-4-10-24(47)11-5-20/h8-9,14-21,24-25,47H,4-7,10-13H2,1-3H3,(H2,41,43)(H2,42,44)
InChIKeyZQOQFKUJRYKVJR-UHFFFAOYSA-N
MW700.79 g/mol
LogP6.90
Rot. Bonds7

About [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

[4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049785) has the molecular formula C38H42F2N6O5 and a molecular weight of 700.79 g/mol. Its IUPAC name is [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049785
Molecular FormulaC38H42F2N6O5
Molecular Weight700.79 g/mol
Exact Mass700.32
IUPAC Name[4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccc(-c5nc(C6CCC(O)CC6)cnc5N)cc4F)CC3)cnc2N)cc1F
InChIInChI=1S/C38H42F2N6O5/c1-38(2,3)51-37(49)27-15-9-23(17-29(27)40)33-35(42)44-19-31(46-33)21-6-12-25(13-7-21)50-36(48)26-14-8-22(16-28(26)39)32-34(41)43-18-30(45-32)20-4-10-24(47)11-5-20/h8-9,14-21,24-25,47H,4-7,10-13H2,1-3H3,(H2,41,43)(H2,42,44)
InChIKeyZQOQFKUJRYKVJR-UHFFFAOYSA-N
XLogP6.90
TPSA176.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 118049785) is [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccc(-c5nc(C6CCC(O)CC6)cnc5N)cc4F)CC3)cnc2N)cc1F.
What is the InChIKey of [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is ZQOQFKUJRYKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N6O5/c1-38(2,3)51-37(49)27-15-9-23(17-29(27)40)33-35(42)44-19-31(46-33)21-6-12-25(13-7-21)50-36(48)26-14-8-22(16-28(26)39)32-34(41)43-18-30(45-32)20-4-10-24(47)11-5-20/h8-9,14-21,24-25,47H,4-7,10-13H2,1-3H3,(H2,41,43)(H2,42,44).
What are the key properties of [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
[4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 700.79 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118049785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).