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

C42H50F4N6O6 — CID 118049774

IUPACtert-butyl 4-[3-amino-6-[(1S,3S,4S)-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.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F
InChIInChI=1S/2C21H25F2N3O3/c2*1-21(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/h2*4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25)/t2*11-,15-,17-/m00/s1
InChIKeyQNBPXECTMVNEIC-CQDXVHBPSA-N
MW810.89 g/mol
LogP7.57
Rot. Bonds6

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

tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049774) has the molecular formula C42H50F4N6O6 and a molecular weight of 810.89 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049774
Molecular FormulaC42H50F4N6O6
Molecular Weight810.89 g/mol
Exact Mass810.37
IUPAC Nametert-butyl 4-[3-amino-6-[(1S,3S,4S)-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.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F
InChIInChI=1S/2C21H25F2N3O3/c2*1-21(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/h2*4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25)/t2*11-,15-,17-/m00/s1
InChIKeyQNBPXECTMVNEIC-CQDXVHBPSA-N
XLogP7.57
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.89
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (CID 118049774) is tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-[(1S,3S,4S)-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.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-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is QNBPXECTMVNEIC-CQDXVHBPSA-N. The full InChI is InChI=1S/2C21H25F2N3O3/c2*1-21(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/h2*4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25)/t2*11-,15-,17-/m00/s1.
What are the key properties of tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 810.89 g/mol, XLogP of 7.57, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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]-2-fluorobenzoate is sourced from PubChem (CID 118049774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).