1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C28H27IN8O2 — CID 144738016

About 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 144738016) has the molecular formula C28H27IN8O2 and a molecular weight of 634.48 g/mol. Its IUPAC name is 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 144738016
• Molecular Formula: C28H27IN8O2
• Molecular Weight: 634.48 g/mol
• Exact Mass: 634.13
• IUPAC Name: 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: CCn1c(C)c(C(=O)N[C@H]2C[C@H](c3ccccn3)N(c3ccc4ncc(I)n4n3)C2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H27IN8O2/c1-3-35-18(2)26(28(39)37(35)20-9-5-4-6-10-20)27(38)32-19-15-22(21-11-7-8-14-30-21)34(17-19)25-13-12-24-31-16-23(29)36(24)33-25/h4-14,16,19,22H,3,15,17H2,1-2H3,(H,32,38)/t19-,22+/m0/s1
• InChIKey: GYPRNEIZZVUQET-SIKLNZKXSA-N
• XLogP: 3.76
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 144738016) is 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is CCn1c(C)c(C(=O)N[C@H]2C[C@H](c3ccccn3)N(c3ccc4ncc(I)n4n3)C2)c(=O)n1-c1ccccc1.

What is the InChIKey of 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is GYPRNEIZZVUQET-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H27IN8O2/c1-3-35-18(2)26(28(39)37(35)20-9-5-4-6-10-20)27(38)32-19-15-22(21-11-7-8-14-30-21)34(17-19)25-13-12-24-31-16-23(29)36(24)33-25/h4-14,16,19,22H,3,15,17H2,1-2H3,(H,32,38)/t19-,22+/m0/s1.

What are the key properties of 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 634.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[(3S,5R)-1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)-5-pyridin-2-ylpyrrolidin-3-yl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 144738016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).