3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol

C18H21F4N5O3S2 — CID 167193437

About 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol

3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 167193437) has the molecular formula C18H21F4N5O3S2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 167193437
• Molecular Formula: C18H21F4N5O3S2
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.10
• IUPAC Name: 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CC(O)C4)nc3C(F)(F)F)n2)CC1
• InChI: InChI=1S/C18H21F4N5O3S2/c1-32(29,30)27-4-2-10(3-5-27)24-17-23-8-12(19)13(25-17)14-15(18(20,21)22)26-16(31-14)9-6-11(28)7-9/h8-11,28H,2-7H2,1H3,(H,23,24,25)
• InChIKey: LWBSVCBEPROBRM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 108.31 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	495.52
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 167193437) is 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol is CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CC(O)C4)nc3C(F)(F)F)n2)CC1.

What is the InChIKey of 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is LWBSVCBEPROBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5O3S2/c1-32(29,30)27-4-2-10(3-5-27)24-17-23-8-12(19)13(25-17)14-15(18(20,21)22)26-16(31-14)9-6-11(28)7-9/h8-11,28H,2-7H2,1H3,(H,23,24,25).

What are the key properties of 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol?

3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 495.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 167193437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).