3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C51H56F2N12O5 — CID 170004413

About 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 170004413) has the molecular formula C51H56F2N12O5 and a molecular weight of 955.08 g/mol. Its IUPAC name is 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170004413
• Molecular Formula: C51H56F2N12O5
• Molecular Weight: 955.08 g/mol
• Exact Mass: 954.45
• IUPAC Name: 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(NCCNC6CCN(C[C@@H]7CCC(c8cc9o[nH]c(C%10CCC(=O)NC%10=O)c9c9ccnc89)C7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21
• InChI: InChI=1S/C51H56F2N12O5/c1-2-51(69)18-13-30-5-11-41(59-46(30)51)65-47-38(49(68)64(65)24-17-40(52)53)27-57-50(61-47)58-34-8-6-32(7-9-34)54-20-21-55-33-15-22-63(23-16-33)28-29-3-4-31(25-29)37-26-39-43(35-14-19-56-44(35)37)45(62-70-39)36-10-12-42(66)60-48(36)67/h5-9,11,14,17,19,26-27,29,31,33,36,54-55,62,69H,2-4,10,12-13,15-16,18,20-25,28H2,1H3,(H,57,58,61)(H,60,66,67)/t29-,31?,36?,51-/m1/s1
• InChIKey: IEKOMLKWJKQZDG-YFSOZPMCSA-N
• XLogP: 7.24
• TPSA: 213.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.08
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 170004413) is 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(NCCNC6CCN(C[C@@H]7CCC(c8cc9o[nH]c(C%10CCC(=O)NC%10=O)c9c9ccnc89)C7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21.

What is the InChIKey of 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The InChIKey is IEKOMLKWJKQZDG-YFSOZPMCSA-N. The full InChI is InChI=1S/C51H56F2N12O5/c1-2-51(69)18-13-30-5-11-41(59-46(30)51)65-47-38(49(68)64(65)24-17-40(52)53)27-57-50(61-47)58-34-8-6-32(7-9-34)54-20-21-55-33-15-22-63(23-16-33)28-29-3-4-31(25-29)37-26-39-43(35-14-19-56-44(35)37)45(62-70-39)36-10-12-42(66)60-48(36)67/h5-9,11,14,17,19,26-27,29,31,33,36,54-55,62,69H,2-4,10,12-13,15-16,18,20-25,28H2,1H3,(H,57,58,61)(H,60,66,67)/t29-,31?,36?,51-/m1/s1.

What are the key properties of 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 955.08 g/mol, XLogP of 7.24, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3R)-3-[[4-[2-[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]anilino]ethylamino]piperidin-1-yl]methyl]cyclopentyl]-2H-pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).