3-[5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

C55H64F2N10O5 — CID 177302108

About 3-[5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 177302108) has the molecular formula C55H64F2N10O5 and a molecular weight of 983.18 g/mol. Its IUPAC name is 3-[5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 177302108
• Molecular Formula: C55H64F2N10O5
• Molecular Weight: 983.18 g/mol
• Exact Mass: 982.50
• IUPAC Name: 3-[5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(C(=O)N2CCC(CN3CCN(Cc4ccc5c(c4)C(C)(C)C(=O)N5C4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4cc(F)c(N)cc4=O)ccnc3n2C)CC1
• InChI: InChI=1S/C55H64F2N10O5/c1-32-23-38(25-41(56)50(32)37-14-19-63(20-15-37)34(3)47-26-39-44(11-16-59-51(39)61(47)6)66-31-42(57)43(58)27-49(66)69)53(71)64-17-12-35(13-18-64)30-65-22-21-62(28-33(65)2)29-36-7-8-45-40(24-36)55(4,5)54(72)67(45)46-9-10-48(68)60-52(46)70/h7-8,11,14,16,23-27,31,33-35,46H,9-10,12-13,15,17-22,28-30,58H2,1-6H3,(H,60,68,70)/t33-,34-,46?/m0/s1
• InChIKey: NSNRZLSWORLBBM-IPQULAFUSA-N
• XLogP: 6.23
• TPSA: 162.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.18
LogP ≤ 5	6.23
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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 177302108) is 3-[5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is Cc1cc(C(=O)N2CCC(CN3CCN(Cc4ccc5c(c4)C(C)(C)C(=O)N5C4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4cc(F)c(N)cc4=O)ccnc3n2C)CC1.

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

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

What are the key properties of 3-[5-[[(3S)-4-[[1-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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 6.23, 10 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-[4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]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 177302108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).