N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

C21H19FN8O2 — CID 91809175

About N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91809175) has the molecular formula C21H19FN8O2 and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 91809175
• Molecular Formula: C21H19FN8O2
• Molecular Weight: 434.44 g/mol
• Exact Mass: 434.16
• IUPAC Name: N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C21H19FN8O2/c1-23-15-10-17(26-13-5-4-8-29(21(13)32)18-6-2-3-7-24-18)28-30-16(11-25-19(15)30)20(31)27-14-9-12(14)22/h2-8,10-12,14,23H,9H2,1H3,(H,26,28)(H,27,31)/t12-,14+/m0/s1
• InChIKey: YITUGUNLCGLOII-GXTWGEPZSA-N
• XLogP: 1.90
• TPSA: 118.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.44
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 91809175) is N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YITUGUNLCGLOII-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H19FN8O2/c1-23-15-10-17(26-13-5-4-8-29(21(13)32)18-6-2-3-7-24-18)28-30-16(11-25-19(15)30)20(31)27-14-9-12(14)22/h2-8,10-12,14,23H,9H2,1H3,(H,26,28)(H,27,31)/t12-,14+/m0/s1.

What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91809175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).