4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol

C₂₃H₂₅FN₆O₂ — CID 167503861

About 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol

4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol (PubChem CID 167503861) has the molecular formula C₂₃H₂₅FN₆O₂ and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 167503861
• Molecular Formula: C₂₃H₂₅FN₆O₂
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.20
• IUPAC Name: 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol
• SMILES: COc1cc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5(C)CC5)C4)nn3)cc2F)cnn1
• InChI: InChI=1S/C23H25FN6O2/c1-23(6-7-23)26-15-5-8-30(13-15)21-4-3-19(27-28-21)17-10-18(24)16(11-20(17)31)14-9-22(32-2)29-25-12-14/h3-4,9-12,15,26,31H,5-8,13H2,1-2H3/t15-/m0/s1
• InChIKey: NRXXTQZXBFEBCM-HNNXBMFYSA-N
• XLogP: 3.17
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol (CID 167503861) is 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol is COc1cc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5(C)CC5)C4)nn3)cc2F)cnn1.

What is the InChIKey of 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol?

The InChIKey is NRXXTQZXBFEBCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-23(6-7-23)26-15-5-8-30(13-15)21-4-3-19(27-28-21)17-10-18(24)16(11-20(17)31)14-9-22(32-2)29-25-12-14/h3-4,9-12,15,26,31H,5-8,13H2,1-2H3/t15-/m0/s1.

What are the key properties of 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol?

4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 436.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167503861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167503861 — identifiers, structure, computed properties (public domain)

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