[1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate

C68H78F12N16O7 — CID 170308898

About [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate

[1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate (PubChem CID 170308898) has the molecular formula C68H78F12N16O7 and a molecular weight of 1459.45 g/mol. Its IUPAC name is [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate.

Molecular Properties

• Compound Name: [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate
• PubChem CID: 170308898
• Molecular Formula: C68H78F12N16O7
• Molecular Weight: 1459.45 g/mol
• Exact Mass: 1458.60
• IUPAC Name: [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate
• SMILES: C[C@@H]1[C@H](F)CN1c1nc(N2CC[C@H](CC(=O)OC(C(=O)OC(C(=O)OC(=O)C[C@@H]3CCN(c4nc(N5C[C@H](F)[C@@H]5C)nc5c4CCC5(F)F)C3)[C@@H]3CCN(c4nc(N5C[C@H](F)[C@@H]5C)nc5c4CCC5(F)F)C3)[C@H]3CCN(c4nc(N5C[C@@H](F)[C@H]5C)nc5c4CCC5(F)F)C3)C2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C68H78F12N16O7/c1-31-43(69)27-93(31)61-81-51-39(5-13-65(51,73)74)55(85-61)89-17-9-35(23-89)21-47(97)101-49(37-11-19-91(25-37)57-41-7-15-67(77,78)53(41)83-63(87-57)95-29-45(71)33(95)3)60(100)103-50(38-12-20-92(26-38)58-42-8-16-68(79,80)54(42)84-64(88-58)96-30-46(72)34(96)4)59(99)102-48(98)22-36-10-18-90(24-36)56-40-6-14-66(75,76)52(40)82-62(86-56)94-28-44(70)32(94)2/h31-38,43-46,49-50H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,38-,43-,44+,45-,46+,49?,50?/m1/s1
• InChIKey: FWXUOAOYIOVCBQ-NPOMFDSTSA-N
• XLogP: 8.26
• TPSA: 225.01 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.45
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate?

The IUPAC name of [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate (CID 170308898) is [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate.

What is the SMILES notation for [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate?

The canonical SMILES for [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate is C[C@@H]1[C@H](F)CN1c1nc(N2CC[C@H](CC(=O)OC(C(=O)OC(C(=O)OC(=O)C[C@@H]3CCN(c4nc(N5C[C@H](F)[C@@H]5C)nc5c4CCC5(F)F)C3)[C@@H]3CCN(c4nc(N5C[C@H](F)[C@@H]5C)nc5c4CCC5(F)F)C3)[C@H]3CCN(c4nc(N5C[C@@H](F)[C@H]5C)nc5c4CCC5(F)F)C3)C2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate?

The InChIKey is FWXUOAOYIOVCBQ-NPOMFDSTSA-N. The full InChI is InChI=1S/C68H78F12N16O7/c1-31-43(69)27-93(31)61-81-51-39(5-13-65(51,73)74)55(85-61)89-17-9-35(23-89)21-47(97)101-49(37-11-19-91(25-37)57-41-7-15-67(77,78)53(41)83-63(87-57)95-29-45(71)33(95)3)60(100)103-50(38-12-20-92(26-38)58-42-8-16-68(79,80)54(42)84-64(88-58)96-30-46(72)34(96)4)59(99)102-48(98)22-36-10-18-90(24-36)56-40-6-14-66(75,76)52(40)82-62(86-56)94-28-44(70)32(94)2/h31-38,43-46,49-50H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,38-,43-,44+,45-,46+,49?,50?/m1/s1.

What are the key properties of [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate?

[1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate has a molecular weight of 1459.45 g/mol, XLogP of 8.26, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3R)-1-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxy-2-oxoethyl] 2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-[2-[(3S)-1-[7,7-difluoro-2-[(2R,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]oxyacetate is sourced from PubChem (CID 170308898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).