4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide

C25H20F4N8O2 — CID 59613269

IUPAC4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide
SMILESCOc1cc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)c(F)cc1C(=O)NCCn1ccnc1
InChIInChI=1S/C25H20F4N8O2/c1-39-21-10-15(18(26)9-16(21)24(38)32-5-7-36-6-4-31-13-36)20-12-33-22-3-2-19(35-37(20)22)14-8-17(25(27,28)29)23(30)34-11-14/h2-4,6,8-13H,5,7H2,1H3,(H2,30,34)(H,32,38)
InChIKeyRPAWVIDXRMYRCF-UHFFFAOYSA-N
MW540.48 g/mol
LogP3.83
Rot. Bonds7

About 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide

4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide (PubChem CID 59613269) has the molecular formula C25H20F4N8O2 and a molecular weight of 540.48 g/mol. Its IUPAC name is 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide
PubChem CID59613269
Molecular FormulaC25H20F4N8O2
Molecular Weight540.48 g/mol
Exact Mass540.16
IUPAC Name4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide
SMILESCOc1cc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)c(F)cc1C(=O)NCCn1ccnc1
InChIInChI=1S/C25H20F4N8O2/c1-39-21-10-15(18(26)9-16(21)24(38)32-5-7-36-6-4-31-13-36)20-12-33-22-3-2-19(35-37(20)22)14-8-17(25(27,28)29)23(30)34-11-14/h2-4,6,8-13H,5,7H2,1H3,(H2,30,34)(H,32,38)
InChIKeyRPAWVIDXRMYRCF-UHFFFAOYSA-N
XLogP3.83
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide?
The IUPAC name of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide (CID 59613269) is 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide.
What is the SMILES notation for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide?
The canonical SMILES for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide is COc1cc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)c(F)cc1C(=O)NCCn1ccnc1.
What is the InChIKey of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide?
The InChIKey is RPAWVIDXRMYRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N8O2/c1-39-21-10-15(18(26)9-16(21)24(38)32-5-7-36-6-4-31-13-36)20-12-33-22-3-2-19(35-37(20)22)14-8-17(25(27,28)29)23(30)34-11-14/h2-4,6,8-13H,5,7H2,1H3,(H2,30,34)(H,32,38).
What are the key properties of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide?
4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide has a molecular weight of 540.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide is sourced from PubChem (CID 59613269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).