[(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate

C25H35F3N6O4S — CID 171087248

About [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate

[(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate (PubChem CID 171087248) has the molecular formula C25H35F3N6O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
• PubChem CID: 171087248
• Molecular Formula: C25H35F3N6O4S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.24
• IUPAC Name: [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
• SMILES: C[C@H](CCC(=O)O[C@H]1CC[C@@H](c2cnc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)nc2)C1)CC(F)(F)F
• InChI: InChI=1S/C25H35F3N6O4S/c1-17(12-25(26,27)28)3-6-23(35)38-21-5-4-18(11-21)19-13-29-24(30-14-19)32-20-7-9-34(10-8-20)39(36,37)22-15-33(2)16-31-22/h13-18,20-21H,3-12H2,1-2H3,(H,29,30,32)/t17-,18-,21+/m1/s1
• InChIKey: ZNSOAQNQMLJSIE-OPYAIIAOSA-N
• XLogP: 4.02
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?

The IUPAC name of [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate (CID 171087248) is [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate.

What is the SMILES notation for [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?

The canonical SMILES for [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate is C[C@H](CCC(=O)O[C@H]1CC[C@@H](c2cnc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)nc2)C1)CC(F)(F)F.

What is the InChIKey of [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?

The InChIKey is ZNSOAQNQMLJSIE-OPYAIIAOSA-N. The full InChI is InChI=1S/C25H35F3N6O4S/c1-17(12-25(26,27)28)3-6-23(35)38-21-5-4-18(11-21)19-13-29-24(30-14-19)32-20-7-9-34(10-8-20)39(36,37)22-15-33(2)16-31-22/h13-18,20-21H,3-12H2,1-2H3,(H,29,30,32)/t17-,18-,21+/m1/s1.

What are the key properties of [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?

[(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate has a molecular weight of 572.65 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate is sourced from PubChem (CID 171087248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).