3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C58H66FN11O5 — CID 168882687

About 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882687) has the molecular formula C58H66FN11O5 and a molecular weight of 1016.24 g/mol. Its IUPAC name is 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 168882687
• Molecular Formula: C58H66FN11O5
• Molecular Weight: 1016.24 g/mol
• Exact Mass: 1015.52
• IUPAC Name: 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4[C@H]5CCN(C(=O)C6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)[C@H]54)CC3)nc(Nc3ccccc3F)c21
• InChI: InChI=1S/C58H66FN11O5/c1-34(2)69-33-61-46-31-45(63-53(52(46)69)62-44-9-5-4-8-43(44)59)36-10-13-42-47(28-36)70(39-29-38(30-39)65-21-6-3-7-22-65)57(75)58(42)19-26-67(27-20-58)56(74)50-41-18-25-68(51(41)50)55(73)35-16-23-66(24-17-35)48-14-11-37(32-60-48)40-12-15-49(71)64-54(40)72/h4-5,8-11,13-14,28,31-35,38-41,50-51H,3,6-7,12,15-27,29-30H2,1-2H3,(H,62,63)(H,64,71,72)/t38?,39?,40?,41-,50-,51-/m1/s1
• InChIKey: HCHQMHYGCAXBJM-CGTBZTOZSA-N
• XLogP: 7.46
• TPSA: 169.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.24
LogP ≤ 5	7.46
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-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168882687) is 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4[C@H]5CCN(C(=O)C6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)[C@H]54)CC3)nc(Nc3ccccc3F)c21.

What is the InChIKey of 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is HCHQMHYGCAXBJM-CGTBZTOZSA-N. The full InChI is InChI=1S/C58H66FN11O5/c1-34(2)69-33-61-46-31-45(63-53(52(46)69)62-44-9-5-4-8-43(44)59)36-10-13-42-47(28-36)70(39-29-38(30-39)65-21-6-3-7-22-65)57(75)58(42)19-26-67(27-20-58)56(74)50-41-18-25-68(51(41)50)55(73)35-16-23-66(24-17-35)48-14-11-37(32-60-48)40-12-15-49(71)64-54(40)72/h4-5,8-11,13-14,28,31-35,38-41,50-51H,3,6-7,12,15-27,29-30H2,1-2H3,(H,62,63)(H,64,71,72)/t38?,39?,40?,41-,50-,51-/m1/s1.

What are the key properties of 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1016.24 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(1R,5R,6R)-6-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).