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

C32H27F2N9O — CID 118538693

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538693) has the molecular formula C32H27F2N9O and a molecular weight of 591.63 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538693
• Molecular Formula: C32H27F2N9O
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4ccncc4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C32H27F2N9O/c33-24-3-1-22(2-4-24)30-31(42(20-37-30)25-10-15-41(16-11-25)18-21-7-12-35-13-8-21)26-5-6-29-38-28(19-43(29)40-26)39-32(44)23-9-14-36-27(34)17-23/h1-9,12-14,17,19-20,25H,10-11,15-16,18H2,(H,39,44)
• InChIKey: QVNZKJWVHRFVQQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 106.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538693) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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(Cc4ccncc4)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is QVNZKJWVHRFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N9O/c33-24-3-1-22(2-4-24)30-31(42(20-37-30)25-10-15-41(16-11-25)18-21-7-12-35-13-8-21)26-5-6-29-38-28(19-43(29)40-26)39-32(44)23-9-14-36-27(34)17-23/h1-9,12-14,17,19-20,25H,10-11,15-16,18H2,(H,39,44).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 5.42, 7 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-(pyridin-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).