3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

C55H64F2N10O5 — CID 177302403

About 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 177302403) has the molecular formula C55H64F2N10O5 and a molecular weight of 983.18 g/mol. Its IUPAC name is 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 177302403
• Molecular Formula: C55H64F2N10O5
• Molecular Weight: 983.18 g/mol
• Exact Mass: 982.50
• IUPAC Name: 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C55H64F2N10O5/c1-33-30-62(31-36-7-8-45-41(25-36)55(3,4)54(72)67(45)46-9-10-48(68)60-52(46)70)23-24-65(33)32-35-12-18-64(19-13-35)53(71)38-26-42(56)50(43(57)27-38)37-14-20-63(21-15-37)34(2)47-29-40-44(11-17-59-51(40)61(47)6)66-22-16-39(58-5)28-49(66)69/h7-8,11,14,16-17,22,25-29,33-35,46,58H,9-10,12-13,15,18-21,23-24,30-32H2,1-6H3,(H,60,68,70)/t33-,34-,46?/m0/s1
• InChIKey: YZYFMIPSJORNLN-IPQULAFUSA-N
• XLogP: 6.38
• TPSA: 148.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.18
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
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-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 177302403) is 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The InChIKey is YZYFMIPSJORNLN-IPQULAFUSA-N. The full InChI is InChI=1S/C55H64F2N10O5/c1-33-30-62(31-36-7-8-45-41(25-36)55(3,4)54(72)67(45)46-9-10-48(68)60-52(46)70)23-24-65(33)32-35-12-18-64(19-13-35)53(71)38-26-42(56)50(43(57)27-38)37-14-20-63(21-15-37)34(2)47-29-40-44(11-17-59-51(40)61(47)6)66-22-16-39(58-5)28-49(66)69/h7-8,11,14,16-17,22,25-29,33-35,46,58H,9-10,12-13,15,18-21,23-24,30-32H2,1-6H3,(H,60,68,70)/t33-,34-,46?/m0/s1.

What are the key properties of 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione has a molecular weight of 983.18 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).