N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine

C24H24F2N8 — CID 143662605

IUPACN-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine
SMILESC=C(/C=N\NC1CN(CC)C1)c1cnc2cc(F)c(Cc3nnc4ccc(C)nn34)c(F)c2c1
InChIInChI=1S/C24H24F2N8/c1-4-33-12-17(13-33)29-28-10-14(2)16-7-19-21(27-11-16)9-20(25)18(24(19)26)8-23-31-30-22-6-5-15(3)32-34(22)23/h5-7,9-11,17,29H,2,4,8,12-13H2,1,3H3/b28-10-
InChIKeyZUIDMCBSIGVBDT-LGUSAWBASA-N
MW462.51 g/mol
LogP3.14
Rot. Bonds7

About N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine

N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine (PubChem CID 143662605) has the molecular formula C24H24F2N8 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine.

Molecular Properties

Compound NameN-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine
PubChem CID143662605
Molecular FormulaC24H24F2N8
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC NameN-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine
SMILESC=C(/C=N\NC1CN(CC)C1)c1cnc2cc(F)c(Cc3nnc4ccc(C)nn34)c(F)c2c1
InChIInChI=1S/C24H24F2N8/c1-4-33-12-17(13-33)29-28-10-14(2)16-7-19-21(27-11-16)9-20(25)18(24(19)26)8-23-31-30-22-6-5-15(3)32-34(22)23/h5-7,9-11,17,29H,2,4,8,12-13H2,1,3H3/b28-10-
InChIKeyZUIDMCBSIGVBDT-LGUSAWBASA-N
XLogP3.14
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine?
The IUPAC name of N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine (CID 143662605) is N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine.
What is the SMILES notation for N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine?
The canonical SMILES for N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine is C=C(/C=N\NC1CN(CC)C1)c1cnc2cc(F)c(Cc3nnc4ccc(C)nn34)c(F)c2c1.
What is the InChIKey of N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine?
The InChIKey is ZUIDMCBSIGVBDT-LGUSAWBASA-N. The full InChI is InChI=1S/C24H24F2N8/c1-4-33-12-17(13-33)29-28-10-14(2)16-7-19-21(27-11-16)9-20(25)18(24(19)26)8-23-31-30-22-6-5-15(3)32-34(22)23/h5-7,9-11,17,29H,2,4,8,12-13H2,1,3H3/b28-10-.
What are the key properties of N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine?
N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine has a molecular weight of 462.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]prop-2-enylideneamino]-1-ethylazetidin-3-amine is sourced from PubChem (CID 143662605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).