3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C58H68FN11O5 — CID 168882440

About 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882440) has the molecular formula C58H68FN11O5 and a molecular weight of 1018.25 g/mol. Its IUPAC name is 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 168882440
• Molecular Formula: C58H68FN11O5
• Molecular Weight: 1018.25 g/mol
• Exact Mass: 1017.54
• IUPAC Name: 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(CN5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
• InChI: InChI=1S/C58H68FN11O5/c1-36(2)69-35-61-48-31-47(63-53(52(48)69)62-46-9-5-4-8-45(46)59)39-10-13-44-49(30-39)70(42-28-37(29-42)33-65-21-6-3-7-22-65)57(75)58(44)19-26-67(27-20-58)56(74)41-18-25-68(34-41)55(73)38-16-23-66(24-17-38)50-14-11-40(32-60-50)43-12-15-51(71)64-54(43)72/h4-5,8-11,13-14,30-32,35-38,41-43H,3,6-7,12,15-29,33-34H2,1-2H3,(H,62,63)(H,64,71,72)
• InChIKey: JBBXLFKXGGCZBZ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 169.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.25
LogP ≤ 5	7.71
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-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168882440) is 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(CN5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21.

What is the InChIKey of 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is JBBXLFKXGGCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68FN11O5/c1-36(2)69-35-61-48-31-47(63-53(52(48)69)62-46-9-5-4-8-45(46)59)39-10-13-44-49(30-39)70(42-28-37(29-42)33-65-21-6-3-7-22-65)57(75)58(44)19-26-67(27-20-58)56(74)41-18-25-68(34-41)55(73)38-16-23-66(24-17-38)50-14-11-40(32-60-50)43-12-15-51(71)64-54(43)72/h4-5,8-11,13-14,30-32,35-38,41-43H,3,6-7,12,15-29,33-34H2,1-2H3,(H,62,63)(H,64,71,72).

What are the key properties of 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1018.25 g/mol, XLogP of 7.71, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-[3-(piperidin-1-ylmethyl)cyclobutyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).