3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid

C22H16F3N5O3 — CID 67980327

IUPAC3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(C(=O)O)c4)cnn23)c1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)12-27-21(33)29-17-6-2-4-14(8-17)18-11-26-19-9-16(10-28-30(18)19)13-3-1-5-15(7-13)20(31)32/h1-11H,12H2,(H,31,32)(H2,27,29,33)
InChIKeyYMTLTLNYLQCNPW-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.45
Rot. Bonds5

About 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid

3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid (PubChem CID 67980327) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid
PubChem CID67980327
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(C(=O)O)c4)cnn23)c1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)12-27-21(33)29-17-6-2-4-14(8-17)18-11-26-19-9-16(10-28-30(18)19)13-3-1-5-15(7-13)20(31)32/h1-11H,12H2,(H,31,32)(H2,27,29,33)
InChIKeyYMTLTLNYLQCNPW-UHFFFAOYSA-N
XLogP4.45
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
The IUPAC name of 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid (CID 67980327) is 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid.
What is the SMILES notation for 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
The canonical SMILES for 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(C(=O)O)c4)cnn23)c1.
What is the InChIKey of 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
The InChIKey is YMTLTLNYLQCNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)12-27-21(33)29-17-6-2-4-14(8-17)18-11-26-19-9-16(10-28-30(18)19)13-3-1-5-15(7-13)20(31)32/h1-11H,12H2,(H,31,32)(H2,27,29,33).
What are the key properties of 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid has a molecular weight of 455.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid is sourced from PubChem (CID 67980327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).