acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane

C91H107F5N10O11 — CID 158229054

IUPACacetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane
SMILESC.CC#N.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC1=CCC(c2cnc(C)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)CC1.Cc1ncc(C2CCC(=O)C(F)C2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1.Cc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C23H27FN2O2.C22H24F2N2O3.C22H25FN2O3.C21H24FN3O3.C2H3N.CH4/c1-14-6-8-16(9-7-14)20-13-25-15(2)21(26-20)17-10-11-18(19(24)12-17)22(27)28-23(3,4)5;1-12-20(26-18(11-25-12)13-6-8-19(27)17(24)9-13)14-5-7-15(16(23)10-14)21(28)29-22(2,3)4;1-13-20(25-19(12-24-13)14-5-8-16(26)9-6-14)15-7-10-17(18(23)11-15)21(27)28-22(2,3)4;1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12;1-2-3;/h6,10-13,16H,7-9H2,1-5H3;5,7,10-11,13,17H,6,8-9H2,1-4H3;7,10-12,14H,5-6,8-9H2,1-4H3;6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24);1H3;1H4
InChIKeyGEDQPPVFYBJGIJ-UHFFFAOYSA-N
MW1611.91 g/mol
LogP20.47
Rot. Bonds12

About acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane

acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane (PubChem CID 158229054) has the molecular formula C91H107F5N10O11 and a molecular weight of 1611.91 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane
PubChem CID158229054
Molecular FormulaC91H107F5N10O11
Molecular Weight1611.91 g/mol
Exact Mass1610.80
IUPAC Nameacetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane
SMILESC.CC#N.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC1=CCC(c2cnc(C)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)CC1.Cc1ncc(C2CCC(=O)C(F)C2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1.Cc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C23H27FN2O2.C22H24F2N2O3.C22H25FN2O3.C21H24FN3O3.C2H3N.CH4/c1-14-6-8-16(9-7-14)20-13-25-15(2)21(26-20)17-10-11-18(19(24)12-17)22(27)28-23(3,4)5;1-12-20(26-18(11-25-12)13-6-8-19(27)17(24)9-13)14-5-7-15(16(23)10-14)21(28)29-22(2,3)4;1-13-20(25-19(12-24-13)14-5-8-16(26)9-6-14)15-7-10-17(18(23)11-15)21(27)28-22(2,3)4;1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12;1-2-3;/h6,10-13,16H,7-9H2,1-5H3;5,7,10-11,13,17H,6,8-9H2,1-4H3;7,10-12,14H,5-6,8-9H2,1-4H3;6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24);1H3;1H4
InChIKeyGEDQPPVFYBJGIJ-UHFFFAOYSA-N
XLogP20.47
TPSA309.34 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.91
LogP ≤ 520.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(6'-Amino-3''-fluoro-[3,2';3',4'']terpyridin-5'-ylcarbamoyl)-ethyl]-benzoic acid tert-butyl ester
CID 68790181
Tert-butyl 4-(3-amino-6-(3-oxocyclohex-1-en-1-yl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045378
Tert-butyl 4-(3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045455
Tert-butyl 4-(3-amino-6-(3-oxocyclopent-1-en-1-yl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045740
Methyl 4-(3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045808
Ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045861
Tert-butyl 4-(3-amino-6-(3-oxocyclopentyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118046062
Methyl 4-(3-amino-6-(4-((benzyloxy)methyl)cyclohex-1-en-1-yl)pyrazin-2-yl)-2-fluorobenzoate
CID 118046409
[4-[5-Amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118049785
(+/-)-tert-butyl 4-(3-amino-6-((1R,3R)-3-fluoro-4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118049846
[4-[5-Amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluoro-3-methylbenzoate
CID 118051099
(+/-)-tert-butyl 4-(3-amino-6-((1R,3S)-3-fluoro-4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118054602

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane?
The IUPAC name of acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane (CID 158229054) is acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane.
What is the SMILES notation for acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane?
The canonical SMILES for acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane is C.CC#N.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC1=CCC(c2cnc(C)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)CC1.Cc1ncc(C2CCC(=O)C(F)C2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1.Cc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane?
The InChIKey is GEDQPPVFYBJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2.C22H24F2N2O3.C22H25FN2O3.C21H24FN3O3.C2H3N.CH4/c1-14-6-8-16(9-7-14)20-13-25-15(2)21(26-20)17-10-11-18(19(24)12-17)22(27)28-23(3,4)5;1-12-20(26-18(11-25-12)13-6-8-19(27)17(24)9-13)14-5-7-15(16(23)10-14)21(28)29-22(2,3)4;1-13-20(25-19(12-24-13)14-5-8-16(26)9-6-14)15-7-10-17(18(23)11-15)21(27)28-22(2,3)4;1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12;1-2-3;/h6,10-13,16H,7-9H2,1-5H3;5,7,10-11,13,17H,6,8-9H2,1-4H3;7,10-12,14H,5-6,8-9H2,1-4H3;6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24);1H3;1H4.
What are the key properties of acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane?
acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane has a molecular weight of 1611.91 g/mol, XLogP of 20.47, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane is sourced from PubChem (CID 158229054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).