2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol

C22H24FN5O2S — CID 167504185

About 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol

2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol (PubChem CID 167504185) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol
• PubChem CID: 167504185
• Molecular Formula: C22H24FN5O2S
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol
• SMILES: COc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC5CCC5)C4)nn3)cc2F)s1
• InChI: InChI=1S/C22H24FN5O2S/c1-30-22-24-11-20(31-22)15-10-19(29)16(9-17(15)23)18-5-6-21(27-26-18)28-8-7-14(12-28)25-13-3-2-4-13/h5-6,9-11,13-14,25,29H,2-4,7-8,12H2,1H3
• InChIKey: MLDREOMCYFCEKI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol (CID 167504185) is 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol.

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

The canonical SMILES for 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol is COc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC5CCC5)C4)nn3)cc2F)s1.

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

The InChIKey is MLDREOMCYFCEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-30-22-24-11-20(31-22)15-10-19(29)16(9-17(15)23)18-5-6-21(27-26-18)28-8-7-14(12-28)25-13-3-2-4-13/h5-6,9-11,13-14,25,29H,2-4,7-8,12H2,1H3.

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

2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol has a molecular weight of 441.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167504185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).