N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C34H34F2N8O — CID 118547762

About N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118547762) has the molecular formula C34H34F2N8O and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118547762
• Molecular Formula: C34H34F2N8O
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC4C[C@@H]5CC[C@H]4C5)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C34H34F2N8O/c35-26-5-3-22(4-6-26)32-33(43(20-38-32)27-10-13-42(14-11-27)18-25-16-21-1-2-23(25)15-21)28-7-8-31-39-30(19-44(31)41-28)40-34(45)24-9-12-37-29(36)17-24/h3-9,12,17,19-21,23,25,27H,1-2,10-11,13-16,18H2,(H,40,45)/t21-,23+,25?/m1/s1
• InChIKey: HMUBHTXHYOMXFL-CVZPSZOESA-N
• XLogP: 6.26
• TPSA: 93.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118547762) is N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC4C[C@@H]5CC[C@H]4C5)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The InChIKey is HMUBHTXHYOMXFL-CVZPSZOESA-N. The full InChI is InChI=1S/C34H34F2N8O/c35-26-5-3-22(4-6-26)32-33(43(20-38-32)27-10-13-42(14-11-27)18-25-16-21-1-2-23(25)15-21)28-7-8-31-39-30(19-44(31)41-28)40-34(45)24-9-12-37-29(36)17-24/h3-9,12,17,19-21,23,25,27H,1-2,10-11,13-16,18H2,(H,40,45)/t21-,23+,25?/m1/s1.

What are the key properties of N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118547762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).