N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

C37H34FN9O2 — CID 90246264

About N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (PubChem CID 90246264) has the molecular formula C37H34FN9O2 and a molecular weight of 655.74 g/mol. Its IUPAC name is N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
• PubChem CID: 90246264
• Molecular Formula: C37H34FN9O2
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.28
• IUPAC Name: N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
• SMILES: NCC(=O)N1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4cccc(-c5cccnc5)c4)cn3n2)CC1
• InChI: InChI=1S/C37H34FN9O2/c38-28-10-8-23(9-11-28)34-35(47(36(43-34)24-6-7-24)29-14-17-45(18-15-29)33(48)20-39)30-12-13-32-41-31(22-46(32)44-30)42-37(49)26-4-1-3-25(19-26)27-5-2-16-40-21-27/h1-5,8-13,16,19,21-22,24,29H,6-7,14-15,17-18,20,39H2,(H,42,49)
• InChIKey: OUWVKFZSPLJGFL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 136.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?

The IUPAC name of N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (CID 90246264) is N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

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

The canonical SMILES for N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is NCC(=O)N1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4cccc(-c5cccnc5)c4)cn3n2)CC1.

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

The InChIKey is OUWVKFZSPLJGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN9O2/c38-28-10-8-23(9-11-28)34-35(47(36(43-34)24-6-7-24)29-14-17-45(18-15-29)33(48)20-39)30-12-13-32-41-31(22-46(32)44-30)42-37(49)26-4-1-3-25(19-26)27-5-2-16-40-21-27/h1-5,8-13,16,19,21-22,24,29H,6-7,14-15,17-18,20,39H2,(H,42,49).

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

N-[6-[3-[1-(2-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 655.74 g/mol, XLogP of 5.71, 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-aminoacetyl)piperidin-4-yl]-2-cyclopropyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 90246264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).