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

C31H29F2N9O2 — CID 118539018

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

N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118539018) has the molecular formula C31H29F2N9O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-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-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118539018
• Molecular Formula: C31H29F2N9O2
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: NC(=O)CN1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
• InChI: InChI=1S/C31H29F2N9O2/c32-21-5-3-18(4-6-21)28-29(42(30(38-28)19-1-2-19)22-10-13-40(14-11-22)16-25(34)43)23-7-8-27-36-26(17-41(27)39-23)37-31(44)20-9-12-35-24(33)15-20/h3-9,12,15,17,19,22H,1-2,10-11,13-14,16H2,(H2,34,43)(H,37,44)
• InChIKey: HHZQPIJIEUOYJE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 136.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
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-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-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-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118539018) is N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-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-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-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-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is NC(=O)CN1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1.

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

The InChIKey is HHZQPIJIEUOYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N9O2/c32-21-5-3-18(4-6-21)28-29(42(30(38-28)19-1-2-19)22-10-13-40(14-11-22)16-25(34)43)23-7-8-27-36-26(17-41(27)39-23)37-31(44)20-9-12-35-24(33)15-20/h3-9,12,15,17,19,22H,1-2,10-11,13-14,16H2,(H2,34,43)(H,37,44).

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

N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118539018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).