3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H53F3N12O5 — CID 170003961

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

3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170003961) has the molecular formula C49H53F3N12O5 and a molecular weight of 947.04 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-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-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170003961
• Molecular Formula: C49H53F3N12O5
• Molecular Weight: 947.04 g/mol
• Exact Mass: 946.42
• IUPAC Name: 3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-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(-n3c4nc(Nc5ccc(N6CCN(C7CCN(C8CN(c9cc%10c(cc9F)C(=O)N(C9CCC(=O)NC9=O)C%10)C8)CC7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21
• InChI: InChI=1S/C49H53F3N12O5/c1-2-49(69)15-11-29-3-9-41(55-43(29)49)64-44-36(47(68)63(64)18-14-40(51)52)25-53-48(57-44)54-31-4-6-32(7-5-31)59-19-21-60(22-20-59)33-12-16-58(17-13-33)34-27-61(28-34)39-23-30-26-62(46(67)35(30)24-37(39)50)38-8-10-42(65)56-45(38)66/h3-7,9,14,23-25,33-34,38,69H,2,8,10-13,15-22,26-28H2,1H3,(H,53,54,57)(H,56,65,66)/t38?,49-/m1/s1
• InChIKey: YIPVPTMFWSMGQA-KXPSQFTISA-N
• XLogP: 4.42
• TPSA: 177.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.04
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-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-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170003961) is 3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-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-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-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-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-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(-n3c4nc(Nc5ccc(N6CCN(C7CCN(C8CN(c9cc%10c(cc9F)C(=O)N(C9CCC(=O)NC9=O)C%10)C8)CC7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21.

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

The InChIKey is YIPVPTMFWSMGQA-KXPSQFTISA-N. The full InChI is InChI=1S/C49H53F3N12O5/c1-2-49(69)15-11-29-3-9-41(55-43(29)49)64-44-36(47(68)63(64)18-14-40(51)52)25-53-48(57-44)54-31-4-6-32(7-5-31)59-19-21-60(22-20-59)33-12-16-58(17-13-33)34-27-61(28-34)39-23-30-26-62(46(67)35(30)24-37(39)50)38-8-10-42(65)56-45(38)66/h3-7,9,14,23-25,33-34,38,69H,2,8,10-13,15-22,26-28H2,1H3,(H,53,54,57)(H,56,65,66)/t38?,49-/m1/s1.

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

3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 947.04 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170003961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).