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

C30H25F2N9O2 — CID 118547770

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118547770) has the molecular formula C30H25F2N9O2 and a molecular weight of 581.59 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118547770
• Molecular Formula: C30H25F2N9O2
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-2-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(Cc4ncco4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C30H25F2N9O2/c31-21-3-1-19(2-4-21)28-29(40(18-35-28)22-8-12-39(13-9-22)17-27-34-11-14-43-27)23-5-6-26-36-25(16-41(26)38-23)37-30(42)20-7-10-33-24(32)15-20/h1-7,10-11,14-16,18,22H,8-9,12-13,17H2,(H,37,42)
• InChIKey: QWCVEKFSEKVNEM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 119.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118547770) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-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(Cc4ncco4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is QWCVEKFSEKVNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N9O2/c31-21-3-1-19(2-4-21)28-29(40(18-35-28)22-8-12-39(13-9-22)17-27-34-11-14-43-27)23-5-6-26-36-25(16-41(26)38-23)37-30(42)20-7-10-33-24(32)15-20/h1-7,10-11,14-16,18,22H,8-9,12-13,17H2,(H,37,42).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 581.59 g/mol, XLogP of 5.01, 7 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-oxazol-2-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118547770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).