2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol

C22H25FN6O — CID 167503447

About 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol (PubChem CID 167503447) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol
• PubChem CID: 167503447
• Molecular Formula: C22H25FN6O
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.21
• IUPAC Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol
• SMILES: Cc1cn(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)cn1
• InChI: InChI=1S/C22H25FN6O/c1-14-11-29(13-24-14)20-10-21(30)17(9-18(20)23)19-5-6-22(27-26-19)28-8-7-16(12-28)25-15-3-2-4-15/h5-6,9-11,13,15-16,25,30H,2-4,7-8,12H2,1H3/t16-/m0/s1
• InChIKey: BOIDQWNREZKPLL-INIZCTEOSA-N
• XLogP: 3.20
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol (CID 167503447) is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol.

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

The canonical SMILES for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol is Cc1cn(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)cn1.

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

The InChIKey is BOIDQWNREZKPLL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14-11-29(13-24-14)20-10-21(30)17(9-18(20)23)19-5-6-22(27-26-19)28-8-7-16(12-28)25-15-3-2-4-15/h5-6,9-11,13,15-16,25,30H,2-4,7-8,12H2,1H3/t16-/m0/s1.

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

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol has a molecular weight of 408.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol is sourced from PubChem (CID 167503447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).