[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H26F3N5OS — CID 130298672

About [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130298672) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 130298672
• Molecular Formula: C24H26F3N5OS
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: CCc1cnc(NC[C@@H]2[C@H](C)CC(F)(F)CN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)nc1
• InChI: InChI=1S/C24H26F3N5OS/c1-4-16-10-28-23(29-11-16)30-12-19-14(2)9-24(26,27)13-32(19)22(33)20-21(34-15(3)31-20)17-5-7-18(25)8-6-17/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3,(H,28,29,30)/t14-,19-/m1/s1
• InChIKey: OUENKHLRGFWAEP-AUUYWEPGSA-N
• XLogP: 5.21
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130298672) is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is CCc1cnc(NC[C@@H]2[C@H](C)CC(F)(F)CN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)nc1.

What is the InChIKey of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is OUENKHLRGFWAEP-AUUYWEPGSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c1-4-16-10-28-23(29-11-16)30-12-19-14(2)9-24(26,27)13-32(19)22(33)20-21(34-15(3)31-20)17-5-7-18(25)8-6-17/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3,(H,28,29,30)/t14-,19-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 489.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).