(3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione

C55H63FN10O5 — CID 177302303

About (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione

(3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione (PubChem CID 177302303) has the molecular formula C55H63FN10O5 and a molecular weight of 963.17 g/mol. Its IUPAC name is (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione
• PubChem CID: 177302303
• Molecular Formula: C55H63FN10O5
• Molecular Weight: 963.17 g/mol
• Exact Mass: 962.50
• IUPAC Name: (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C7(CC7)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C55H63FN10O5/c1-34-25-39(27-44(56)50(34)38-12-18-61(19-13-38)33-41-29-42-45(9-17-58-51(42)60(41)4)65-22-14-40(57-3)28-49(65)68)53(70)63-20-10-36(11-21-63)32-64-24-23-62(30-35(64)2)31-37-5-6-46-43(26-37)55(15-16-55)54(71)66(46)47-7-8-48(67)59-52(47)69/h5-6,9,12,14,17,22,25-29,35-36,47,57H,7-8,10-11,13,15-16,18-21,23-24,30-33H2,1-4H3,(H,59,67,69)/t35-,47+/m0/s1
• InChIKey: YKDWTKDJXWWLOG-SRMQDYOVSA-N
• XLogP: 5.74
• TPSA: 148.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.17
LogP ≤ 5	5.74
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 (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione (CID 177302303) is (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C7(CC7)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1.

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

The InChIKey is YKDWTKDJXWWLOG-SRMQDYOVSA-N. The full InChI is InChI=1S/C55H63FN10O5/c1-34-25-39(27-44(56)50(34)38-12-18-61(19-13-38)33-41-29-42-45(9-17-58-51(42)60(41)4)65-22-14-40(57-3)28-49(65)68)53(70)63-20-10-36(11-21-63)32-64-24-23-62(30-35(64)2)31-37-5-6-46-43(26-37)55(15-16-55)54(71)66(46)47-7-8-48(67)59-52(47)69/h5-6,9,12,14,17,22,25-29,35-36,47,57H,7-8,10-11,13,15-16,18-21,23-24,30-33H2,1-4H3,(H,59,67,69)/t35-,47+/m0/s1.

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

(3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione has a molecular weight of 963.17 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).