2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane

C36H41BrCl2F2N8O5 — CID 157476419

About 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane

2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane (PubChem CID 157476419) has the molecular formula C36H41BrCl2F2N8O5 and a molecular weight of 854.58 g/mol. Its IUPAC name is 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane.

Molecular Properties

• Compound Name: 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane
• PubChem CID: 157476419
• Molecular Formula: C36H41BrCl2F2N8O5
• Molecular Weight: 854.58 g/mol
• Exact Mass: 852.17
• IUPAC Name: 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane
• SMILES: C.C.C.CC(Oc1ccc2ncc(Br)n2n1)c1c(OCCN)ccc(F)c1Cl.CC1Oc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
• InChI: InChI=1S/C17H14ClFN4O3.C16H15BrClFN4O2.3CH4/c1-9-15-12(3-2-10(19)16(15)18)25-7-6-20-17(24)11-8-21-13-4-5-14(26-9)22-23(11)13;1-9(15-11(24-7-6-20)3-2-10(19)16(15)18)25-14-5-4-13-21-8-12(17)23(13)22-14;;;/h2-5,8-9H,6-7H2,1H3,(H,20,24);2-5,8-9H,6-7,20H2,1H3;3*1H4
• InChIKey: BVQIRQMXDIUNOD-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.58
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane?

The IUPAC name of 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane (CID 157476419) is 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane.

What is the SMILES notation for 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane?

The canonical SMILES for 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane is C.C.C.CC(Oc1ccc2ncc(Br)n2n1)c1c(OCCN)ccc(F)c1Cl.CC1Oc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.

What is the InChIKey of 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane?

The InChIKey is BVQIRQMXDIUNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3.C16H15BrClFN4O2.3CH4/c1-9-15-12(3-2-10(19)16(15)18)25-7-6-20-17(24)11-8-21-13-4-5-14(26-9)22-23(11)13;1-9(15-11(24-7-6-20)3-2-10(19)16(15)18)25-14-5-4-13-21-8-12(17)23(13)22-14;;;/h2-5,8-9H,6-7H2,1H3,(H,20,24);2-5,8-9H,6-7,20H2,1H3;3*1H4.

What are the key properties of 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane?

2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane has a molecular weight of 854.58 g/mol, XLogP of 8.45, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethyl]-3-chloro-4-fluorophenoxy]ethanamine;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;methane is sourced from PubChem (CID 157476419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).