N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C21H20F4N6OS — CID 55474406

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H20F4N6OS/c22-13-1-2-16-14(11-13)15(7-10-33-16)26-19(32)12-5-8-30(9-6-12)18-4-3-17-27-28-20(21(23,24)25)31(17)29-18/h1-4,11-12,15H,5-10H2,(H,26,32)
InChIKeyXJASBQYJZGSTPZ-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.85
Rot. Bonds3

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 55474406) has the molecular formula C21H20F4N6OS and a molecular weight of 480.49 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID55474406
Molecular FormulaC21H20F4N6OS
Molecular Weight480.49 g/mol
Exact Mass480.14
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H20F4N6OS/c22-13-1-2-16-14(11-13)15(7-10-33-16)26-19(32)12-5-8-30(9-6-12)18-4-3-17-27-28-20(21(23,24)25)31(17)29-18/h1-4,11-12,15H,5-10H2,(H,26,32)
InChIKeyXJASBQYJZGSTPZ-UHFFFAOYSA-N
XLogP3.85
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160508
N-[(3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473313
N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473326
N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24622024
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17492321
N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41356585
N-[(3,5-dichlorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473315
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55726371
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 55474406) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(NC1CCSc2ccc(F)cc21)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is XJASBQYJZGSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6OS/c22-13-1-2-16-14(11-13)15(7-10-33-16)26-19(32)12-5-8-30(9-6-12)18-4-3-17-27-28-20(21(23,24)25)31(17)29-18/h1-4,11-12,15H,5-10H2,(H,26,32).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55474406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).