3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione

C43H48F2N10O4S — CID 170674617

About 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione

3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 170674617) has the molecular formula C43H48F2N10O4S and a molecular weight of 838.99 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170674617
• Molecular Formula: C43H48F2N10O4S
• Molecular Weight: 838.99 g/mol
• Exact Mass: 838.35
• IUPAC Name: 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
• InChI: InChI=1S/C43H48F2N10O4S/c1-60(58,59)55-20-13-28-3-2-4-36(39(28)55)48-41-33-11-16-46-40(33)50-43(51-41)47-30-7-9-37(35(45)26-30)54-18-14-31(15-19-54)53-23-21-52(22-24-53)17-12-27-5-6-29(25-34(27)44)32-8-10-38(56)49-42(32)57/h2-7,9,11,16,25-26,31-32H,8,10,12-15,17-24H2,1H3,(H,49,56,57)(H3,46,47,48,50,51)
• InChIKey: OARLLDWRIUCERX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.99
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione (CID 170674617) is 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.

What is the InChIKey of 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is OARLLDWRIUCERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2N10O4S/c1-60(58,59)55-20-13-28-3-2-4-36(39(28)55)48-41-33-11-16-46-40(33)50-43(51-41)47-30-7-9-37(35(45)26-30)54-18-14-31(15-19-54)53-23-21-52(22-24-53)17-12-27-5-6-29(25-34(27)44)32-8-10-38(56)49-42(32)57/h2-7,9,11,16,25-26,31-32H,8,10,12-15,17-24H2,1H3,(H,49,56,57)(H3,46,47,48,50,51).

What are the key properties of 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 838.99 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170674617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).