[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate

C27H26ClF2N5O5 — CID 167191365

About [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate

[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 167191365) has the molecular formula C27H26ClF2N5O5 and a molecular weight of 573.98 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
• PubChem CID: 167191365
• Molecular Formula: C27H26ClF2N5O5
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.16
• IUPAC Name: [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
• SMILES: C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4CC5CC(F)(F)CC5C4)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
• InChI: InChI=1S/C27H26ClF2N5O5/c1-14-20(13-38-25(37)16-6-4-3-5-7-16)40-24(21(14)39-15(2)36)35-23-19(10-31-35)22(32-26(28)33-23)34-11-17-8-27(29,30)9-18(17)12-34/h3-7,10,17-18,20-21,24H,1,8-9,11-13H2,2H3/t17?,18?,20-,21-,24-/m1/s1
• InChIKey: BWDXIEJJJVZBRM-CNVBKZEMSA-N
• XLogP: 4.20
• TPSA: 108.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate (CID 167191365) is [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate is C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4CC5CC(F)(F)CC5C4)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1.

What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?

The InChIKey is BWDXIEJJJVZBRM-CNVBKZEMSA-N. The full InChI is InChI=1S/C27H26ClF2N5O5/c1-14-20(13-38-25(37)16-6-4-3-5-7-16)40-24(21(14)39-15(2)36)35-23-19(10-31-35)22(32-26(28)33-23)34-11-17-8-27(29,30)9-18(17)12-34/h3-7,10,17-18,20-21,24H,1,8-9,11-13H2,2H3/t17?,18?,20-,21-,24-/m1/s1.

What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?

[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 573.98 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 167191365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).