3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione

C57H63F3N8O5 — CID 177356472

About 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione

3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione (PubChem CID 177356472) has the molecular formula C57H63F3N8O5 and a molecular weight of 997.18 g/mol. Its IUPAC name is 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione
• PubChem CID: 177356472
• Molecular Formula: C57H63F3N8O5
• Molecular Weight: 997.18 g/mol
• Exact Mass: 996.49
• IUPAC Name: 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione
• SMILES: CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(F)(CC6CCC(Cc7ccc8c(c7)C7(CC7)C(=O)N8C7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)cc1F
• InChI: InChI=1S/C57H63F3N8O5/c1-33-25-39(28-42(58)51(33)38-14-21-65(22-15-38)34(2)48-29-40-45(13-20-62-52(40)64(48)4)67-32-43(59)44(61-3)30-50(67)70)54(72)66-23-18-56(60,19-24-66)31-36-7-5-35(6-8-36)26-37-9-10-46-41(27-37)57(16-17-57)55(73)68(46)47-11-12-49(69)63-53(47)71/h9-10,13-14,20,25,27-30,32,34-36,47,61H,5-8,11-12,15-19,21-24,26,31H2,1-4H3,(H,63,69,71)/t34-,35?,36?,47?/m0/s1
• InChIKey: IHZZPZLQJXJZGR-ICYYKSJNSA-N
• XLogP: 8.77
• TPSA: 141.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione (CID 177356472) is 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione is CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(F)(CC6CCC(Cc7ccc8c(c7)C7(CC7)C(=O)N8C7CCC(=O)NC7=O)CC6)CC5)cc4F)CC2)n3C)cc1F.

What is the InChIKey of 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The InChIKey is IHZZPZLQJXJZGR-ICYYKSJNSA-N. The full InChI is InChI=1S/C57H63F3N8O5/c1-33-25-39(28-42(58)51(33)38-14-21-65(22-15-38)34(2)48-29-40-45(13-20-62-52(40)64(48)4)67-32-43(59)44(61-3)30-50(67)70)54(72)66-23-18-56(60,19-24-66)31-36-7-5-35(6-8-36)26-37-9-10-46-41(27-37)57(16-17-57)55(73)68(46)47-11-12-49(69)63-53(47)71/h9-10,13-14,20,25,27-30,32,34-36,47,61H,5-8,11-12,15-19,21-24,26,31H2,1-4H3,(H,63,69,71)/t34-,35?,36?,47?/m0/s1.

What are the key properties of 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione has a molecular weight of 997.18 g/mol, XLogP of 8.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5'-[[4-[[4-fluoro-1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]cyclohexyl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione is sourced from PubChem (CID 177356472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).