N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C29H25F4N9O2 — CID 90241387

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241387) has the molecular formula C29H25F4N9O2 and a molecular weight of 607.60 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 90241387
• Molecular Formula: C29H25F4N9O2
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: CN1C(=C(C(=N1)C2=CC=C(C=C2)F)C3=NN4C=C(N=C4C=C3)NC(=O)C5=CC=NC=C5)N6CCN(CC6)C(=O)CC(F)(F)F
• InChI: InChI=1S/C29H25F4N9O2/c1-39-28(41-14-12-40(13-15-41)24(43)16-29(31,32)33)25(26(38-39)18-2-4-20(30)5-3-18)21-6-7-23-35-22(17-42(23)37-21)36-27(44)19-8-10-34-11-9-19/h2-11,17H,12-16H2,1H3,(H,36,44)
• InChIKey: SDDCWGFIRIVONF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 114.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: 1000

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241387) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CN1C(=C(C(=N1)C2=CC=C(C=C2)F)C3=NN4C=C(N=C4C=C3)NC(=O)C5=CC=NC=C5)N6CCN(CC6)C(=O)CC(F)(F)F.

What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is SDDCWGFIRIVONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N9O2/c1-39-28(41-14-12-40(13-15-41)24(43)16-29(31,32)33)25(26(38-39)18-2-4-20(30)5-3-18)21-6-7-23-35-22(17-42(23)37-21)36-27(44)19-8-10-34-11-9-19/h2-11,17H,12-16H2,1H3,(H,36,44).

What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 607.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).