N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide

C31H30F3N9O2 — CID 57387893

About N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide

N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 57387893) has the molecular formula C31H30F3N9O2 and a molecular weight of 617.64 g/mol. Its IUPAC name is N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
• PubChem CID: 57387893
• Molecular Formula: C31H30F3N9O2
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCc6ccccc6)CC5)c4)cnn23)c1
• InChI: InChI=1S/C31H30F3N9O2/c32-31(33,34)20-37-29(44)40-25-8-4-7-22(13-25)27-18-35-28-14-23(16-39-43(27)28)24-17-38-42(19-24)26-9-11-41(12-10-26)30(45)36-15-21-5-2-1-3-6-21/h1-8,13-14,16-19,26H,9-12,15,20H2,(H,36,45)(H2,37,40,44)
• InChIKey: HHPFPTDRJADVEM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 121.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide (CID 57387893) is N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCc6ccccc6)CC5)c4)cnn23)c1.

What is the InChIKey of N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The InChIKey is HHPFPTDRJADVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O2/c32-31(33,34)20-37-29(44)40-25-8-4-7-22(13-25)27-18-35-28-14-23(16-39-43(27)28)24-17-38-42(19-24)26-9-11-41(12-10-26)30(45)36-15-21-5-2-1-3-6-21/h1-8,13-14,16-19,26H,9-12,15,20H2,(H,36,45)(H2,37,40,44).

What are the key properties of N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 617.64 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 57387893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).