2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane

C40H33F4IN14 — CID 157255300

IUPAC2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane
SMILESC.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(I)ccc5c4)n3n2)cn1.[2H]c1ccc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)ccc2n1
InChIInChI=1S/C19H12F2IN7.C19H13F2N7.2CH4/c1-28-10-12(9-23-28)15-5-7-17-25-26-18(29(17)27-15)19(20,21)13-3-4-14-11(8-13)2-6-16(22)24-14;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;;/h2-10H,1H3;2-11H,1H3;2*1H4/i;8D;;
InChIKeyAWUYJVDETJEJIE-HDUJDPRKSA-N
MW913.70 g/mol
LogP8.30
Rot. Bonds6

About 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane

2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane (PubChem CID 157255300) has the molecular formula C40H33F4IN14 and a molecular weight of 913.70 g/mol. Its IUPAC name is 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane.

Molecular Properties

Compound Name2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane
PubChem CID157255300
Molecular FormulaC40H33F4IN14
Molecular Weight913.70 g/mol
Exact Mass913.21
IUPAC Name2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane
SMILESC.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(I)ccc5c4)n3n2)cn1.[2H]c1ccc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)ccc2n1
InChIInChI=1S/C19H12F2IN7.C19H13F2N7.2CH4/c1-28-10-12(9-23-28)15-5-7-17-25-26-18(29(17)27-15)19(20,21)13-3-4-14-11(8-13)2-6-16(22)24-14;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;;/h2-10H,1H3;2-11H,1H3;2*1H4/i;8D;;
InChIKeyAWUYJVDETJEJIE-HDUJDPRKSA-N
XLogP8.30
TPSA147.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane with MolForge

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Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
Vebreltinib
CID 72202701
PF-04254644
CID 24871823
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
6-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851730
7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane?
The IUPAC name of 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane (CID 157255300) is 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane.
What is the SMILES notation for 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane?
The canonical SMILES for 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane is C.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(I)ccc5c4)n3n2)cn1.[2H]c1ccc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)ccc2n1.
What is the InChIKey of 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane?
The InChIKey is AWUYJVDETJEJIE-HDUJDPRKSA-N. The full InChI is InChI=1S/C19H12F2IN7.C19H13F2N7.2CH4/c1-28-10-12(9-23-28)15-5-7-17-25-26-18(29(17)27-15)19(20,21)13-3-4-14-11(8-13)2-6-16(22)24-14;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;;/h2-10H,1H3;2-11H,1H3;2*1H4/i;8D;;.
What are the key properties of 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane?
2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane has a molecular weight of 913.70 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodoquinoline;methane is sourced from PubChem (CID 157255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).