3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

C29H18F11N9O2 — CID 142362479

IUPAC3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)Cc1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.Fc1cc(-c2ccc3nnc(C4(F)CC4)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C15H10F5N5O.C14H8F6N4O/c16-9-5-8(6-21-12(9)26-7-15(18,19)20)10-1-2-11-22-23-13(25(11)24-10)14(17)3-4-14;15-13(16,17)5-11-22-23-12-6-21-10(7-24(11)12)8-1-3-9(4-2-8)25-14(18,19)20/h1-2,5-6H,3-4,7H2;1-4,6-7H,5H2
InChIKeyCVUGJTDYLBLTMQ-UHFFFAOYSA-N
MW733.50 g/mol
LogP7.02
Rot. Bonds7

About 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 142362479) has the molecular formula C29H18F11N9O2 and a molecular weight of 733.50 g/mol. Its IUPAC name is 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID142362479
Molecular FormulaC29H18F11N9O2
Molecular Weight733.50 g/mol
Exact Mass733.14
IUPAC Name3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)Cc1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.Fc1cc(-c2ccc3nnc(C4(F)CC4)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C15H10F5N5O.C14H8F6N4O/c16-9-5-8(6-21-12(9)26-7-15(18,19)20)10-1-2-11-22-23-13(25(11)24-10)14(17)3-4-14;15-13(16,17)5-11-22-23-12-6-21-10(7-24(11)12)8-1-3-9(4-2-8)25-14(18,19)20/h1-2,5-6H,3-4,7H2;1-4,6-7H,5H2
InChIKeyCVUGJTDYLBLTMQ-UHFFFAOYSA-N
XLogP7.02
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.50
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

Methyl substituted pyrazole, 27
CID 23648674
Methyl substituted pyrazole, 28
CID 23648676
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
3-(4-Propan-2-yloxyphenyl)-6-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179257
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384
Prax-562
CID 147075611
CID 162345713
CID 162345713
Lmtk3-IN-1
CID 138454301
6-(Cyclopropylmethoxy)-2-[4-(2-methoxyethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 11221464
4-[2-[3-[3-[(4-Fluorophenyl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenoxy]ethyl]morpholine
CID 11259074

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 142362479) is 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)Cc1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.Fc1cc(-c2ccc3nnc(C4(F)CC4)n3n2)cnc1OCC(F)(F)F.
What is the InChIKey of 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CVUGJTDYLBLTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N5O.C14H8F6N4O/c16-9-5-8(6-21-12(9)26-7-15(18,19)20)10-1-2-11-22-23-13(25(11)24-10)14(17)3-4-14;15-13(16,17)5-11-22-23-12-6-21-10(7-24(11)12)8-1-3-9(4-2-8)25-14(18,19)20/h1-2,5-6H,3-4,7H2;1-4,6-7H,5H2.
What are the key properties of 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 733.50 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorocyclopropyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 142362479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).