[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone

C22H21F3N6O — CID 146515522

IUPAC[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone
SMILESC/N=C(/C1=C(N)CN(C(=O)c2c(C)nc3c(C)ccnn23)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H21F3N6O/c1-11-4-6-28-31-20(12(2)29-21(11)31)22(32)30-7-5-14(17(26)10-30)19(27-3)13-8-15(23)18(25)16(24)9-13/h4,6,8-9H,5,7,10,26H2,1-3H3/b27-19+
InChIKeyGYMIGANVOCVJQA-ZXVVBBHZSA-N
MW442.45 g/mol
LogP2.94
Rot. Bonds3

About [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone

[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone (PubChem CID 146515522) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone.

Molecular Properties

Compound Name[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone
PubChem CID146515522
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone
SMILESC/N=C(/C1=C(N)CN(C(=O)c2c(C)nc3c(C)ccnn23)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H21F3N6O/c1-11-4-6-28-31-20(12(2)29-21(11)31)22(32)30-7-5-14(17(26)10-30)19(27-3)13-8-15(23)18(25)16(24)9-13/h4,6,8-9H,5,7,10,26H2,1-3H3/b27-19+
InChIKeyGYMIGANVOCVJQA-ZXVVBBHZSA-N
XLogP2.94
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone
CID 156717440
[5-amino-4-[C-(3-chloro-5-methoxyphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 146516292
[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone
CID 146515608
tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134547301
3,4,5-trifluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327399
[6-amino-5-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 175942111
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213138
(4-amino-3-fluorophenyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 63188563
[4-amino-5-[N-(4-fluoro-3,5-dimethylphenyl)-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(1H-indol-2-yl)methanone
CID 177320741
(6-cyclopropyl-2-methylimidazo[1,2-a]pyridin-3-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146515970
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone?
The IUPAC name of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone (CID 146515522) is [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone.
What is the SMILES notation for [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone?
The canonical SMILES for [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone is C/N=C(/C1=C(N)CN(C(=O)c2c(C)nc3c(C)ccnn23)CC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone?
The InChIKey is GYMIGANVOCVJQA-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-11-4-6-28-31-20(12(2)29-21(11)31)22(32)30-7-5-14(17(26)10-30)19(27-3)13-8-15(23)18(25)16(24)9-13/h4,6,8-9H,5,7,10,26H2,1-3H3/b27-19+.
What are the key properties of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone?
[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone has a molecular weight of 442.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone is sourced from PubChem (CID 146515522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).