5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile

C₂₃H₂₃FN₆OS — CID 167503581

About 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile

5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile (PubChem CID 167503581) has the molecular formula C₂₃H₂₃FN₆OS and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile
• PubChem CID: 167503581
• Molecular Formula: C₂₃H₂₃FN₆OS
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.16
• IUPAC Name: 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile
• SMILES: Cc1nc(C#N)c(-c2cc(O)c(-c3ccc(N4CC[C@@H](NC5CCC5)C4)nn3)cc2F)s1
• InChI: InChI=1S/C23H23FN6OS/c1-13-26-20(11-25)23(32-13)16-10-21(31)17(9-18(16)24)19-5-6-22(29-28-19)30-8-7-15(12-30)27-14-3-2-4-14/h5-6,9-10,14-15,27,31H,2-4,7-8,12H2,1H3/t15-/m1/s1
• InChIKey: YZSOVPLFCFQLSK-OAHLLOKOSA-N
• XLogP: 4.01
• TPSA: 97.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile?

The IUPAC name of 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile (CID 167503581) is 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile?

The canonical SMILES for 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile is Cc1nc(C#N)c(-c2cc(O)c(-c3ccc(N4CC[C@@H](NC5CCC5)C4)nn3)cc2F)s1.

What is the InChIKey of 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile?

The InChIKey is YZSOVPLFCFQLSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-13-26-20(11-25)23(32-13)16-10-21(31)17(9-18(16)24)19-5-6-22(29-28-19)30-8-7-15(12-30)27-14-3-2-4-14/h5-6,9-10,14-15,27,31H,2-4,7-8,12H2,1H3/t15-/m1/s1.

What are the key properties of 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile?

5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 167503581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167503581 — identifiers, structure, computed properties (public domain)

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