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

C21H23FN6O2S — CID 167503821

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

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol (PubChem CID 167503821) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol
• PubChem CID: 167503821
• Molecular Formula: C21H23FN6O2S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol
• SMILES: COc1nnc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)s1
• InChI: InChI=1S/C21H23FN6O2S/c1-30-21-27-26-20(31-21)14-10-18(29)15(9-16(14)22)17-5-6-19(25-24-17)28-8-7-13(11-28)23-12-3-2-4-12/h5-6,9-10,12-13,23,29H,2-4,7-8,11H2,1H3/t13-/m0/s1
• InChIKey: KGEFJPIGYHTTAL-ZDUSSCGKSA-N
• XLogP: 3.24
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol (CID 167503821) is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol.

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

The canonical SMILES for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol is COc1nnc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)s1.

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

The InChIKey is KGEFJPIGYHTTAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-30-21-27-26-20(31-21)14-10-18(29)15(9-16(14)22)17-5-6-19(25-24-17)28-8-7-13(11-28)23-12-3-2-4-12/h5-6,9-10,12-13,23,29H,2-4,7-8,11H2,1H3/t13-/m0/s1.

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

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol has a molecular weight of 442.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol is sourced from PubChem (CID 167503821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).