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

C25H33F2N3O3 — CID 118045430

IUPACtert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)c(C(C)(C)C)c1F
InChIInChI=1S/C25H33F2N3O3/c1-24(2,3)19-14(8-9-15(20(19)27)23(32)33-25(4,5)6)21-22(28)29-12-17(30-21)13-7-10-18(31)16(26)11-13/h8-9,12-13,16,18,31H,7,10-11H2,1-6H3,(H2,28,29)/t13-,16-,18-/m0/s1
InChIKeyFIVXCTBLWIFQCC-OWQGQXMQSA-N
MW461.55 g/mol
LogP5.08
Rot. Bonds3

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

tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate (PubChem CID 118045430) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate
PubChem CID118045430
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Nametert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)c(C(C)(C)C)c1F
InChIInChI=1S/C25H33F2N3O3/c1-24(2,3)19-14(8-9-15(20(19)27)23(32)33-25(4,5)6)21-22(28)29-12-17(30-21)13-7-10-18(31)16(26)11-13/h8-9,12-13,16,18,31H,7,10-11H2,1-6H3,(H2,28,29)/t13-,16-,18-/m0/s1
InChIKeyFIVXCTBLWIFQCC-OWQGQXMQSA-N
XLogP5.08
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.08
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-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate (CID 118045430) is tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)c(C(C)(C)C)c1F.
What is the InChIKey of tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate?
The InChIKey is FIVXCTBLWIFQCC-OWQGQXMQSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-24(2,3)19-14(8-9-15(20(19)27)23(32)33-25(4,5)6)21-22(28)29-12-17(30-21)13-7-10-18(31)16(26)11-13/h8-9,12-13,16,18,31H,7,10-11H2,1-6H3,(H2,28,29)/t13-,16-,18-/m0/s1.
What are the key properties of tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate has a molecular weight of 461.55 g/mol, XLogP of 5.08, 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-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate is sourced from PubChem (CID 118045430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).