2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine

C21H19F3N8O — CID 144581472

IUPAC2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine
SMILES[H]/N=C(/n1nc(-c2cnn(C3CCOC3)c2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C21H19F3N8O/c1-30-9-12-6-15(16(22)7-18(12)28-30)21(23,24)20(26)32-19(25)3-2-17(29-32)13-8-27-31(10-13)14-4-5-33-11-14/h2-3,6-10,14,25-26H,4-5,11H2,1H3/b25-19+,26-20+
InChIKeyDZMKTQPWEGZEPR-FQHZWJPGSA-N
MW456.43 g/mol
LogP2.83
Rot. Bonds4

About 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine

2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine (PubChem CID 144581472) has the molecular formula C21H19F3N8O and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine
PubChem CID144581472
Molecular FormulaC21H19F3N8O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine
SMILES[H]/N=C(/n1nc(-c2cnn(C3CCOC3)c2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C21H19F3N8O/c1-30-9-12-6-15(16(22)7-18(12)28-30)21(23,24)20(26)32-19(25)3-2-17(29-32)13-8-27-31(10-13)14-4-5-33-11-14/h2-3,6-10,14,25-26H,4-5,11H2,1H3/b25-19+,26-20+
InChIKeyDZMKTQPWEGZEPR-FQHZWJPGSA-N
XLogP2.83
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[Difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 72201832
3-[Difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 72202558
3-[Difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 72202559
(E)-3-amino-N'-ethyl-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]but-2-enimidamide
CID 89271519
1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373455
N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide
CID 123266640
2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine
CID 123325649
6-(2-Cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine
CID 123537006
2-[2,2-Difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine
CID 123848923
2-[2,2-Difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methylpyridin-4-yl)pyridazin-3-imine
CID 123939661
1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398168
1-[5-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398558

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine?
The IUPAC name of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine (CID 144581472) is 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine.
What is the SMILES notation for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine?
The canonical SMILES for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine is [H]/N=C(/n1nc(-c2cnn(C3CCOC3)c2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F.
What is the InChIKey of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine?
The InChIKey is DZMKTQPWEGZEPR-FQHZWJPGSA-N. The full InChI is InChI=1S/C21H19F3N8O/c1-30-9-12-6-15(16(22)7-18(12)28-30)21(23,24)20(26)32-19(25)3-2-17(29-32)13-8-27-31(10-13)14-4-5-33-11-14/h2-3,6-10,14,25-26H,4-5,11H2,1H3/b25-19+,26-20+.
What are the key properties of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine?
2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine has a molecular weight of 456.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine is sourced from PubChem (CID 144581472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).