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

C21H25F2N3O3 — CID 118045554

IUPACtert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@@H](F)C3)cnc2N)cc1F
InChIInChI=1S/C21H25F2N3O3/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/h4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25)/t11-,15+,17-/m1/s1
InChIKeyXUBUUVKBNQNBMM-XQAQDONZSA-N
MW405.45 g/mol
LogP3.79
Rot. Bonds3

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

tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045554) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045554
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Nametert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@@H](F)C3)cnc2N)cc1F
InChIInChI=1S/C21H25F2N3O3/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/h4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25)/t11-,15+,17-/m1/s1
InChIKeyXUBUUVKBNQNBMM-XQAQDONZSA-N
XLogP3.79
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (CID 118045554) is tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@@H](F)C3)cnc2N)cc1F.
What is the InChIKey of tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is XUBUUVKBNQNBMM-XQAQDONZSA-N. The full InChI is InChI=1S/C21H25F2N3O3/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/h4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25)/t11-,15+,17-/m1/s1.
What are the key properties of tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 405.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).