cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone

C29H25F4N9O — CID 71458337

IUPACcyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIInChI=1S/C29H25F4N9O/c30-20-5-3-17(4-6-20)21-7-8-24-37-38-26(42(24)39-21)16-35-23-14-19(29(31,32)33)13-22-27(23)36-25(15-34-22)40-9-11-41(12-10-40)28(43)18-1-2-18/h3-8,13-15,18,35H,1-2,9-12,16H2
InChIKeySOYQCTNJDRQSAF-UHFFFAOYSA-N
MW591.57 g/mol
LogP4.56
Rot. Bonds6

About cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone

cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone (PubChem CID 71458337) has the molecular formula C29H25F4N9O and a molecular weight of 591.57 g/mol. Its IUPAC name is cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone
PubChem CID71458337
Molecular FormulaC29H25F4N9O
Molecular Weight591.57 g/mol
Exact Mass591.21
IUPAC Namecyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIInChI=1S/C29H25F4N9O/c30-20-5-3-17(4-6-20)21-7-8-24-37-38-26(42(24)39-21)16-35-23-14-19(29(31,32)33)13-22-27(23)36-25(15-34-22)40-9-11-41(12-10-40)28(43)18-1-2-18/h3-8,13-15,18,35H,1-2,9-12,16H2
InChIKeySOYQCTNJDRQSAF-UHFFFAOYSA-N
XLogP4.56
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone (CID 71458337) is cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1.
What is the InChIKey of cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone?
The InChIKey is SOYQCTNJDRQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N9O/c30-20-5-3-17(4-6-20)21-7-8-24-37-38-26(42(24)39-21)16-35-23-14-19(29(31,32)33)13-22-27(23)36-25(15-34-22)40-9-11-41(12-10-40)28(43)18-1-2-18/h3-8,13-15,18,35H,1-2,9-12,16H2.
What are the key properties of cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone?
cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone has a molecular weight of 591.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 71458337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).