3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C53H58F2N12O5 — CID 170004415

About 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 170004415) has the molecular formula C53H58F2N12O5 and a molecular weight of 981.12 g/mol. Its IUPAC name is 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170004415
• Molecular Formula: C53H58F2N12O5
• Molecular Weight: 981.12 g/mol
• Exact Mass: 980.46
• IUPAC Name: 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C7CCN(C[C@@H]8CCC(n9ccc%10c%11c(C%12CCC(=O)NC%12=O)noc%11ccc%109)C8)CC7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21
• InChI: InChI=1S/C53H58F2N12O5/c1-2-53(71)20-15-33-4-13-44(58-48(33)53)67-49-40(51(70)66(67)24-19-43(54)55)30-56-52(60-49)57-34-5-8-35(9-6-34)63-25-27-64(28-26-63)36-16-21-62(22-17-36)31-32-3-7-37(29-32)65-23-18-38-41(65)11-12-42-46(38)47(61-72-42)39-10-14-45(68)59-50(39)69/h4-6,8-9,11-13,18-19,23,30,32,36-37,39,71H,2-3,7,10,14-17,20-22,24-29,31H2,1H3,(H,56,57,60)(H,59,68,69)/t32-,37?,39?,53-/m1/s1
• InChIKey: XPOCPNSQRJPDCA-FEIXGCGZSA-N
• XLogP: 7.29
• TPSA: 184.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.12
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 170004415) is 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C7CCN(C[C@@H]8CCC(n9ccc%10c%11c(C%12CCC(=O)NC%12=O)noc%11ccc%109)C8)CC7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21.

What is the InChIKey of 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The InChIKey is XPOCPNSQRJPDCA-FEIXGCGZSA-N. The full InChI is InChI=1S/C53H58F2N12O5/c1-2-53(71)20-15-33-4-13-44(58-48(33)53)67-49-40(51(70)66(67)24-19-43(54)55)30-56-52(60-49)57-34-5-8-35(9-6-34)63-25-27-64(28-26-63)36-16-21-62(22-17-36)31-32-3-7-37(29-32)65-23-18-38-41(65)11-12-42-46(38)47(61-72-42)39-10-14-45(68)59-50(39)69/h4-6,8-9,11-13,18-19,23,30,32,36-37,39,71H,2-3,7,10,14-17,20-22,24-29,31H2,1H3,(H,56,57,60)(H,59,68,69)/t32-,37?,39?,53-/m1/s1.

What are the key properties of 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 981.12 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R)-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]methyl]cyclopentyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).