5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C23H17F3N6O2 — CID 171368392

IUPAC5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@@H]3C[C@H]3c3ccc4cnc(C(F)(F)F)cc4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)19-6-13-5-11(1-2-12(13)9-28-19)14-7-15(14)16-8-18(31-32-4-3-27-20(16)32)17-10-29-22(34)30-21(17)33/h1-6,8-9,14-15,17H,7,10H2,(H2,29,30,33,34)/t14-,15+,17?/m0/s1
InChIKeyVUDRZOPHRVSNSQ-BTPDTDQASA-N
MW466.42 g/mol
LogP3.49
Rot. Bonds3

About 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368392) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368392
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@@H]3C[C@H]3c3ccc4cnc(C(F)(F)F)cc4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)19-6-13-5-11(1-2-12(13)9-28-19)14-7-15(14)16-8-18(31-32-4-3-27-20(16)32)17-10-29-22(34)30-21(17)33/h1-6,8-9,14-15,17H,7,10H2,(H2,29,30,33,34)/t14-,15+,17?/m0/s1
InChIKeyVUDRZOPHRVSNSQ-BTPDTDQASA-N
XLogP3.49
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
CID 24826880
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)cyclopropyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735441
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
CID 137348940
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 11524665
N-{4-[2-(4-Fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methylisonicotinamide
CID 11546637
N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}isonicotinamide
CID 11690379
N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-6-methylnicotinamide
CID 11711836
3-[2-(Imidazo[1,2-b]pyridazin-3-yl)ethyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 46837264
N-{4-[2-(3-Methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}benzamide
CID 59759551
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyridine-2-carboxamide
CID 59759556

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368392) is 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc([C@@H]3C[C@H]3c3ccc4cnc(C(F)(F)F)cc4c3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VUDRZOPHRVSNSQ-BTPDTDQASA-N. The full InChI is InChI=1S/C23H17F3N6O2/c24-23(25,26)19-6-13-5-11(1-2-12(13)9-28-19)14-7-15(14)16-8-18(31-32-4-3-27-20(16)32)17-10-29-22(34)30-21(17)33/h1-6,8-9,14-15,17H,7,10H2,(H2,29,30,33,34)/t14-,15+,17?/m0/s1.
What are the key properties of 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 466.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1R,2R)-2-[3-(trifluoromethyl)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).