(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride

C72H80Br2ClF8N11O10 — CID 158472134

IUPAC(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.Cl.N[C@H](CO)c1cc(F)cc(Br)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C25H24BrF3N4O3.C21H25F2N3O3.C17H17F2N3O3.C8H9BrFNO.CH4.ClH/c26-15-5-14(6-16(27)9-15)21(11-34)33-25(36)17-3-1-13(8-18(17)28)23-24(30)31-10-20(32-23)12-2-4-22(35)19(29)7-12;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;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8;9-6-1-5(8(11)4-12)2-7(10)3-6;;/h1,3,5-6,8-10,12,19,21-22,34-35H,2,4,7,11H2,(H2,30,31)(H,33,36);4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25);1-3,8,12H,4,11H2;1H4;1H/t12-,19-,21+,22-;11-,15-,17-;8-,12-,14-;8-;;/m0001../s1
InChIKeyGZHXYAXTRLZPBI-CNUQJZRKSA-N
MW1606.74 g/mol
LogP13.15
Rot. Bonds14

About (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride

(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride (PubChem CID 158472134) has the molecular formula C72H80Br2ClF8N11O10 and a molecular weight of 1606.74 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride
PubChem CID158472134
Molecular FormulaC72H80Br2ClF8N11O10
Molecular Weight1606.74 g/mol
Exact Mass1603.40
IUPAC Name(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.Cl.N[C@H](CO)c1cc(F)cc(Br)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C25H24BrF3N4O3.C21H25F2N3O3.C17H17F2N3O3.C8H9BrFNO.CH4.ClH/c26-15-5-14(6-16(27)9-15)21(11-34)33-25(36)17-3-1-13(8-18(17)28)23-24(30)31-10-20(32-23)12-2-4-22(35)19(29)7-12;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;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8;9-6-1-5(8(11)4-12)2-7(10)3-6;;/h1,3,5-6,8-10,12,19,21-22,34-35H,2,4,7,11H2,(H2,30,31)(H,33,36);4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25);1-3,8,12H,4,11H2;1H4;1H/t12-,19-,21+,22-;11-,15-,17-;8-,12-,14-;8-;;/m0001../s1
InChIKeyGZHXYAXTRLZPBI-CNUQJZRKSA-N
XLogP13.15
TPSA375.27 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.74
LogP ≤ 513.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride (CID 158472134) is (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride is C.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.Cl.N[C@H](CO)c1cc(F)cc(Br)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride?
The InChIKey is GZHXYAXTRLZPBI-CNUQJZRKSA-N. The full InChI is InChI=1S/C25H24BrF3N4O3.C21H25F2N3O3.C17H17F2N3O3.C8H9BrFNO.CH4.ClH/c26-15-5-14(6-16(27)9-15)21(11-34)33-25(36)17-3-1-13(8-18(17)28)23-24(30)31-10-20(32-23)12-2-4-22(35)19(29)7-12;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;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8;9-6-1-5(8(11)4-12)2-7(10)3-6;;/h1,3,5-6,8-10,12,19,21-22,34-35H,2,4,7,11H2,(H2,30,31)(H,33,36);4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25);1-3,8,12H,4,11H2;1H4;1H/t12-,19-,21+,22-;11-,15-,17-;8-,12-,14-;8-;;/m0001../s1.
What are the key properties of (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride?
(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride has a molecular weight of 1606.74 g/mol, XLogP of 13.15, 14 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methane;hydrochloride is sourced from PubChem (CID 158472134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).