tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

C26H38F2N6O3 — CID 168954110

About tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 168954110) has the molecular formula C26H38F2N6O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 168954110
• Molecular Formula: C26H38F2N6O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.30
• IUPAC Name: tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
• SMILES: C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C26H38F2N6O3/c1-17-6-10-34(17)23-29-21-19(5-8-26(21,27)28)22(30-23)33-9-7-18(16-33)15-20(35)31-11-13-32(14-12-31)24(36)37-25(2,3)4/h17-18H,5-16H2,1-4H3/t17-,18+/m0/s1
• InChIKey: WOCJROPXUOZRLS-ZWKOTPCHSA-N
• XLogP: 3.41
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (CID 168954110) is tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is WOCJROPXUOZRLS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H38F2N6O3/c1-17-6-10-34(17)23-29-21-19(5-8-26(21,27)28)22(30-23)33-9-7-18(16-33)15-20(35)31-11-13-32(14-12-31)24(36)37-25(2,3)4/h17-18H,5-16H2,1-4H3/t17-,18+/m0/s1.

What are the key properties of tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).