3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H48F2N10O4 — CID 170004346

About 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170004346) has the molecular formula C46H48F2N10O4 and a molecular weight of 842.95 g/mol. Its IUPAC name is 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170004346
• Molecular Formula: C46H48F2N10O4
• Molecular Weight: 842.95 g/mol
• Exact Mass: 842.38
• IUPAC Name: 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc6c(c5)CCN(C5CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9)C7)CC5)C6)nc43)nc21
• InChI: InChI=1S/C46H48F2N10O4/c1-2-46(62)13-9-26-4-7-39(51-41(26)46)58-25-36(48)34-20-49-45(53-42(34)58)50-30-5-3-28-21-55(14-10-27(28)17-30)31-11-15-54(16-12-31)32-23-56(24-32)38-18-29-22-57(44(61)33(29)19-35(38)47)37-6-8-40(59)52-43(37)60/h3-5,7,17-20,25,31-32,37,62H,2,6,8-16,21-24H2,1H3,(H,49,50,53)(H,52,59,60)/t37?,46-/m1/s1
• InChIKey: NEKABDGQIKOYGA-VKECHWSDSA-N
• XLogP: 4.85
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.95
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170004346) is 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc6c(c5)CCN(C5CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9)C7)CC5)C6)nc43)nc21.

What is the InChIKey of 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NEKABDGQIKOYGA-VKECHWSDSA-N. The full InChI is InChI=1S/C46H48F2N10O4/c1-2-46(62)13-9-26-4-7-39(51-41(26)46)58-25-36(48)34-20-49-45(53-42(34)58)50-30-5-3-28-21-55(14-10-27(28)17-30)31-11-15-54(16-12-31)32-23-56(24-32)38-18-29-22-57(44(61)33(29)19-35(38)47)37-6-8-40(59)52-43(37)60/h3-5,7,17-20,25,31-32,37,62H,2,6,8-16,21-24H2,1H3,(H,49,50,53)(H,52,59,60)/t37?,46-/m1/s1.

What are the key properties of 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 842.95 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[6-[[7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).