tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate

C38H43ClF3N5O6 — CID 172557676

About tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate

tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate (PubChem CID 172557676) has the molecular formula C38H43ClF3N5O6 and a molecular weight of 758.24 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
• PubChem CID: 172557676
• Molecular Formula: C38H43ClF3N5O6
• Molecular Weight: 758.24 g/mol
• Exact Mass: 757.29
• IUPAC Name: tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)C[C@H](c6ccccc6)C(F)(F)F)CC5)cnc43)cc2)CO1
• InChI: InChI=1S/C38H43ClF3N5O6/c1-24-20-46(35(50)53-36(2,3)4)30(21-52-24)26-10-12-27(13-11-26)47-31(39)18-28-33(47)43-23-45(34(28)49)22-37(51)14-16-44(17-15-37)32(48)19-29(38(40,41)42)25-8-6-5-7-9-25/h5-13,18,23-24,29-30,51H,14-17,19-22H2,1-4H3/t24-,29+,30-/m0/s1
• InChIKey: NAFRJOUPSBSHLY-NSQMQTOTSA-N
• XLogP: 6.63
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.24
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate (CID 172557676) is tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)C[C@H](c6ccccc6)C(F)(F)F)CC5)cnc43)cc2)CO1.

What is the InChIKey of tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate?

The InChIKey is NAFRJOUPSBSHLY-NSQMQTOTSA-N. The full InChI is InChI=1S/C38H43ClF3N5O6/c1-24-20-46(35(50)53-36(2,3)4)30(21-52-24)26-10-12-27(13-11-26)47-31(39)18-28-33(47)43-23-45(34(28)49)22-37(51)14-16-44(17-15-37)32(48)19-29(38(40,41)42)25-8-6-5-7-9-25/h5-13,18,23-24,29-30,51H,14-17,19-22H2,1-4H3/t24-,29+,30-/m0/s1.

What are the key properties of tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate?

tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 758.24 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 172557676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).