tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate

C21H23F2N3O3 — CID 118049846

IUPACtert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CCC(=O)[C@H](F)C3)cnc2N)cc1F
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)29-20(28)13-6-4-12(9-14(13)22)18-19(24)25-10-16(26-18)11-5-7-17(27)15(23)8-11/h4,6,9-11,15H,5,7-8H2,1-3H3,(H2,24,25)/t11-,15-/m1/s1
InChIKeySCWVPDYJLKMRMN-IAQYHMDHSA-N
MW403.43 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049846) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049846
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CCC(=O)[C@H](F)C3)cnc2N)cc1F
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)29-20(28)13-6-4-12(9-14(13)22)18-19(24)25-10-16(26-18)11-5-7-17(27)15(23)8-11/h4,6,9-11,15H,5,7-8H2,1-3H3,(H2,24,25)/t11-,15-/m1/s1
InChIKeySCWVPDYJLKMRMN-IAQYHMDHSA-N
XLogP3.99
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (CID 118049846) is tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CCC(=O)[C@H](F)C3)cnc2N)cc1F.
What is the InChIKey of tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is SCWVPDYJLKMRMN-IAQYHMDHSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-21(2,3)29-20(28)13-6-4-12(9-14(13)22)18-19(24)25-10-16(26-18)11-5-7-17(27)15(23)8-11/h4,6,9-11,15H,5,7-8H2,1-3H3,(H2,24,25)/t11-,15-/m1/s1.
What are the key properties of tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 403.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-[(1R,3R)-3-fluoro-4-oxocyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118049846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).