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

C30H23F2N9O3 — CID 118547771

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4cocn4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C30H23F2N9O3/c31-20-3-1-18(2-4-20)27-28(40(16-34-27)21-8-11-39(12-9-21)30(43)23-15-44-17-35-23)22-5-6-26-36-25(14-41(26)38-22)37-29(42)19-7-10-33-24(32)13-19/h1-7,10,13-17,21H,8-9,11-12H2,(H,37,42)
InChIKeyLWBJQBCKLISCBL-UHFFFAOYSA-N
MW595.57 g/mol
LogP4.65
Rot. Bonds6

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118547771) has the molecular formula C30H23F2N9O3 and a molecular weight of 595.57 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118547771
Molecular FormulaC30H23F2N9O3
Molecular Weight595.57 g/mol
Exact Mass595.19
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4cocn4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C30H23F2N9O3/c31-20-3-1-18(2-4-20)27-28(40(16-34-27)21-8-11-39(12-9-21)30(43)23-15-44-17-35-23)22-5-6-26-36-25(14-41(26)38-22)37-29(42)19-7-10-33-24(32)13-19/h1-7,10,13-17,21H,8-9,11-12H2,(H,37,42)
InChIKeyLWBJQBCKLISCBL-UHFFFAOYSA-N
XLogP4.65
TPSA136.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-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-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118547771) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)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-(1,3-oxazole-4-carbonyl)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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4cocn4)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is LWBJQBCKLISCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N9O3/c31-20-3-1-18(2-4-20)27-28(40(16-34-27)21-8-11-39(12-9-21)30(43)23-15-44-17-35-23)22-5-6-26-36-25(14-41(26)38-22)37-29(42)19-7-10-33-24(32)13-19/h1-7,10,13-17,21H,8-9,11-12H2,(H,37,42).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)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-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 595.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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