2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C30H30F2N8OS — CID 118538945

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCSCCCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C30H30F2N8OS/c1-42-16-2-13-38-14-10-23(11-15-38)39-19-34-28(20-3-5-22(31)6-4-20)29(39)24-7-8-27-35-26(18-40(27)37-24)36-30(41)21-9-12-33-25(32)17-21/h3-9,12,17-19,23H,2,10-11,13-16H2,1H3,(H,36,41)
InChIKeyJCTDBLINGVLKQP-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.58
Rot. Bonds9

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538945) has the molecular formula C30H30F2N8OS and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538945
Molecular FormulaC30H30F2N8OS
Molecular Weight588.69 g/mol
Exact Mass588.22
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCSCCCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C30H30F2N8OS/c1-42-16-2-13-38-14-10-23(11-15-38)39-19-34-28(20-3-5-22(31)6-4-20)29(39)24-7-8-27-35-26(18-40(27)37-24)36-30(41)21-9-12-33-25(32)17-21/h3-9,12,17-19,23H,2,10-11,13-16H2,1H3,(H,36,41)
InChIKeyJCTDBLINGVLKQP-UHFFFAOYSA-N
XLogP5.58
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538945) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CSCCCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is JCTDBLINGVLKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8OS/c1-42-16-2-13-38-14-10-23(11-15-38)39-19-34-28(20-3-5-22(31)6-4-20)29(39)24-7-8-27-35-26(18-40(27)37-24)36-30(41)21-9-12-33-25(32)17-21/h3-9,12,17-19,23H,2,10-11,13-16H2,1H3,(H,36,41).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).