N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C34H29F2N9O — CID 118539000

About N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118539000) has the molecular formula C34H29F2N9O and a molecular weight of 617.66 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118539000
• Molecular Formula: C34H29F2N9O
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(c4ccncc4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C34H29F2N9O/c35-24-5-3-21(4-6-24)31-32(27-7-8-30-39-29(20-44(30)42-27)40-34(46)23-9-16-38-28(36)19-23)45(33(41-31)22-1-2-22)26-12-17-43(18-13-26)25-10-14-37-15-11-25/h3-11,14-16,19-20,22,26H,1-2,12-13,17-18H2,(H,40,46)
• InChIKey: QXQRGPHTEGOOFA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 106.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	6.30
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 N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118539000) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(c4ccncc4)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The InChIKey is QXQRGPHTEGOOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N9O/c35-24-5-3-21(4-6-24)31-32(27-7-8-30-39-29(20-44(30)42-27)40-34(46)23-9-16-38-28(36)19-23)45(33(41-31)22-1-2-22)26-12-17-43(18-13-26)25-10-14-37-15-11-25/h3-11,14-16,19-20,22,26H,1-2,12-13,17-18H2,(H,40,46).

What are the key properties of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 617.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-(1-pyridin-4-ylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118539000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).