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

C29H26F5N9O2 — CID 90241337

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C29H26F5N9O2/c1-40-28(42-12-10-41(11-13-42)15-21(44)29(32,33)34)25(26(39-40)17-2-4-19(30)5-3-17)20-6-7-24-36-23(16-43(24)38-20)37-27(45)18-8-9-35-22(31)14-18/h2-9,14,16,21,44H,10-13,15H2,1H3,(H,37,45)/t21-/m1/s1
InChIKeyFGLYZVZIJGVOAE-OAQYLSRUSA-N
MW627.58 g/mol
LogP3.77
Rot. Bonds7

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

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241337) has the molecular formula C29H26F5N9O2 and a molecular weight of 627.58 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90241337
Molecular FormulaC29H26F5N9O2
Molecular Weight627.58 g/mol
Exact Mass627.21
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C[C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C29H26F5N9O2/c1-40-28(42-12-10-41(11-13-42)15-21(44)29(32,33)34)25(26(39-40)17-2-4-19(30)5-3-17)20-6-7-24-36-23(16-43(24)38-20)37-27(45)18-8-9-35-22(31)14-18/h2-9,14,16,21,44H,10-13,15H2,1H3,(H,37,45)/t21-/m1/s1
InChIKeyFGLYZVZIJGVOAE-OAQYLSRUSA-N
XLogP3.77
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241337) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C[C@@H](O)C(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is FGLYZVZIJGVOAE-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26F5N9O2/c1-40-28(42-12-10-41(11-13-42)15-21(44)29(32,33)34)25(26(39-40)17-2-4-19(30)5-3-17)20-6-7-24-36-23(16-43(24)38-20)37-27(45)18-8-9-35-22(31)14-18/h2-9,14,16,21,44H,10-13,15H2,1H3,(H,37,45)/t21-/m1/s1.
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 627.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).