N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid

C27H19F4N5O4 — CID 69315300

IUPACN-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc4cccnn34)ccn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18FN5O2.C2HF3O2/c1-33-20-10-6-17(7-11-20)25(32)29-21-15-18(12-14-27-21)24-23(16-4-8-19(26)9-5-16)30-22-3-2-13-28-31(22)24;3-2(4,5)1(6)7/h2-15H,1H3,(H,27,29,32);(H,6,7)
InChIKeyWMWBEVDYVPZQDB-UHFFFAOYSA-N
MW553.47 g/mol
LogP5.49
Rot. Bonds5

About N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid

N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 69315300) has the molecular formula C27H19F4N5O4 and a molecular weight of 553.47 g/mol. Its IUPAC name is N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID69315300
Molecular FormulaC27H19F4N5O4
Molecular Weight553.47 g/mol
Exact Mass553.14
IUPAC NameN-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc4cccnn34)ccn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18FN5O2.C2HF3O2/c1-33-20-10-6-17(7-11-20)25(32)29-21-15-18(12-14-27-21)24-23(16-4-8-19(26)9-5-16)30-22-3-2-13-28-31(22)24;3-2(4,5)1(6)7/h2-15H,1H3,(H,27,29,32);(H,6,7)
InChIKeyWMWBEVDYVPZQDB-UHFFFAOYSA-N
XLogP5.49
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid (CID 69315300) is N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc4cccnn34)ccn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WMWBEVDYVPZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2.C2HF3O2/c1-33-20-10-6-17(7-11-20)25(32)29-21-15-18(12-14-27-21)24-23(16-4-8-19(26)9-5-16)30-22-3-2-13-28-31(22)24;3-2(4,5)1(6)7/h2-15H,1H3,(H,27,29,32);(H,6,7).
What are the key properties of N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid?
N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.47 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69315300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).