2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol

C22H22F3N5OS — CID 167504041

About 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol

2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol (PubChem CID 167504041) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol
• PubChem CID: 167504041
• Molecular Formula: C22H22F3N5OS
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol
• SMILES: Oc1cc(-c2cnc(C(F)F)s2)c(F)cc1-c1ccc(N2CCC(NC3CCC3)C2)nn1
• InChI: InChI=1S/C22H22F3N5OS/c23-16-8-15(18(31)9-14(16)19-10-26-22(32-19)21(24)25)17-4-5-20(29-28-17)30-7-6-13(11-30)27-12-2-1-3-12/h4-5,8-10,12-13,21,27,31H,1-3,6-7,11H2
• InChIKey: DCPGAKHBKBNVDO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol (CID 167504041) is 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol.

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

The canonical SMILES for 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol is Oc1cc(-c2cnc(C(F)F)s2)c(F)cc1-c1ccc(N2CCC(NC3CCC3)C2)nn1.

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

The InChIKey is DCPGAKHBKBNVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c23-16-8-15(18(31)9-14(16)19-10-26-22(32-19)21(24)25)17-4-5-20(29-28-17)30-7-6-13(11-30)27-12-2-1-3-12/h4-5,8-10,12-13,21,27,31H,1-3,6-7,11H2.

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

2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol has a molecular weight of 461.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol is sourced from PubChem (CID 167504041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).