2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid

C22H23F2N3O5 — CID 172862800

IUPAC2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C2CCCC(F)C2=O)cnc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H23F2N3O5/c1-22(2,3)32-21(31)27-19-17(11-7-8-12(20(29)30)15(24)9-11)25-10-16(26-19)13-5-4-6-14(23)18(13)28/h7-10,13-14H,4-6H2,1-3H3,(H,29,30)(H,26,27,31)
InChIKeyZOTXTMVXEFZVBE-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.50
Rot. Bonds4

About 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid

2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid (PubChem CID 172862800) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid
PubChem CID172862800
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C2CCCC(F)C2=O)cnc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H23F2N3O5/c1-22(2,3)32-21(31)27-19-17(11-7-8-12(20(29)30)15(24)9-11)25-10-16(26-19)13-5-4-6-14(23)18(13)28/h7-10,13-14H,4-6H2,1-3H3,(H,29,30)(H,26,27,31)
InChIKeyZOTXTMVXEFZVBE-UHFFFAOYSA-N
XLogP4.50
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 140885318
CID 90313214
CID 90313214
CID 57394325
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CID 46833744
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CID 72189818
CID 72189818
CID 177379119
CID 177379119
CID 178319728
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CID 178322774
CID 178322774

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid (CID 172862800) is 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid is CC(C)(C)OC(=O)Nc1nc(C2CCCC(F)C2=O)cnc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid?
The InChIKey is ZOTXTMVXEFZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-22(2,3)32-21(31)27-19-17(11-7-8-12(20(29)30)15(24)9-11)25-10-16(26-19)13-5-4-6-14(23)18(13)28/h7-10,13-14H,4-6H2,1-3H3,(H,29,30)(H,26,27,31).
What are the key properties of 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid?
2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid has a molecular weight of 447.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 172862800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).