2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride

C80H93BrClF4I3N16O13 — CID 159274059

About 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride

2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride (PubChem CID 159274059) has the molecular formula C80H93BrClF4I3N16O13 and a molecular weight of 2058.78 g/mol. Its IUPAC name is 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride
• PubChem CID: 159274059
• Molecular Formula: C80H93BrClF4I3N16O13
• Molecular Weight: 2058.78 g/mol
• Exact Mass: 2056.31
• IUPAC Name: 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride
• SMILES: Brc1cnc2[nH]cc(I)c2n1.C.CC(Oc1cnc2[nH]cc(I)c2n1)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.CNCCOc1ccc(F)cc1C(C)Oc1cnc2[nH]cc(I)c2n1.C[C@@H](O)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21.Cl
• InChI: InChI=1S/C22H26FIN4O4.C18H17FN4O3.C17H18FIN4O2.C16H24FNO4.C6H3BrIN3.CH4.ClH/c1-13(31-18-12-26-20-19(27-18)16(24)11-25-20)15-10-14(23)6-7-17(15)30-9-8-28(5)21(29)32-22(2,3)4;1-10-12-7-11(19)3-4-14(12)25-6-5-23(2)18(24)13-8-20-17-16(13)22-15(26-10)9-21-17;1-10(12-7-11(18)3-4-14(12)24-6-5-20-2)25-15-9-22-17-16(23-15)13(19)8-21-17;1-11(19)13-10-12(17)6-7-14(13)21-9-8-18(5)15(20)22-16(2,3)4;7-4-2-10-6-5(11-4)3(8)1-9-6;;/h6-7,10-13H,8-9H2,1-5H3,(H,25,26);3-4,7-10H,5-6H2,1-2H3,(H,20,21);3-4,7-10,20H,5-6H2,1-2H3,(H,21,22);6-7,10-11,19H,8-9H2,1-5H3;1-2H,(H,9,10);1H4;1H/t;10-;;11-;;;/m.1.1.../s1
• InChIKey: RPDNSROYAAJTSL-QJKCUPRNSA-N
• XLogP: 17.74
• TPSA: 342.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.78
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride?

The IUPAC name of 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride (CID 159274059) is 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride.

What is the SMILES notation for 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride?

The canonical SMILES for 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride is Brc1cnc2[nH]cc(I)c2n1.C.CC(Oc1cnc2[nH]cc(I)c2n1)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.CNCCOc1ccc(F)cc1C(C)Oc1cnc2[nH]cc(I)c2n1.C[C@@H](O)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21.Cl.

What is the InChIKey of 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride?

The InChIKey is RPDNSROYAAJTSL-QJKCUPRNSA-N. The full InChI is InChI=1S/C22H26FIN4O4.C18H17FN4O3.C17H18FIN4O2.C16H24FNO4.C6H3BrIN3.CH4.ClH/c1-13(31-18-12-26-20-19(27-18)16(24)11-25-20)15-10-14(23)6-7-17(15)30-9-8-28(5)21(29)32-22(2,3)4;1-10-12-7-11(19)3-4-14(12)25-6-5-23(2)18(24)13-8-20-17-16(13)22-15(26-10)9-21-17;1-10(12-7-11(18)3-4-14(12)24-6-5-20-2)25-15-9-22-17-16(23-15)13(19)8-21-17;1-11(19)13-10-12(17)6-7-14(13)21-9-8-18(5)15(20)22-16(2,3)4;7-4-2-10-6-5(11-4)3(8)1-9-6;;/h6-7,10-13H,8-9H2,1-5H3,(H,25,26);3-4,7-10H,5-6H2,1-2H3,(H,20,21);3-4,7-10,20H,5-6H2,1-2H3,(H,21,22);6-7,10-11,19H,8-9H2,1-5H3;1-2H,(H,9,10);1H4;1H/t;10-;;11-;;;/m.1.1.../s1.

What are the key properties of 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride?

2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride has a molecular weight of 2058.78 g/mol, XLogP of 17.74, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine;tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]ethyl]-N-methylcarbamate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;2-[4-fluoro-2-[1-[(7-iodo-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]ethyl]phenoxy]-N-methylethanamine;methane;hydrochloride is sourced from PubChem (CID 159274059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).