3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione

C59H70FN11O5 — CID 168882403

IUPAC3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(N(C)c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C59H70FN11O5/c1-36(2)70-35-62-49-32-48(64-54(53(49)70)63-47-10-6-5-9-46(47)60)38-13-18-45-50(29-38)71(43-30-42(31-43)67-24-7-4-8-25-67)58(76)59(45)22-27-68(28-23-59)57(75)40-21-26-69(34-40)56(74)37-11-15-41(16-12-37)66(3)51-19-14-39(33-61-51)44-17-20-52(72)65-55(44)73/h5-6,9-10,13-14,18-19,29,32-33,35-37,40-44H,4,7-8,11-12,15-17,20-28,30-31,34H2,1-3H3,(H,63,64)(H,65,72,73)/t37?,40-,41?,42?,43?,44?/m1/s1
InChIKeyVGOJMGBELXDMAO-JQSWELBZSA-N
MW1032.28 g/mol
LogP8.24
Rot. Bonds11

About 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione

3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882403) has the molecular formula C59H70FN11O5 and a molecular weight of 1032.28 g/mol. Its IUPAC name is 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168882403
Molecular FormulaC59H70FN11O5
Molecular Weight1032.28 g/mol
Exact Mass1031.55
IUPAC Name3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(N(C)c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C59H70FN11O5/c1-36(2)70-35-62-49-32-48(64-54(53(49)70)63-47-10-6-5-9-46(47)60)38-13-18-45-50(29-38)71(43-30-42(31-43)67-24-7-4-8-25-67)58(76)59(45)22-27-68(28-23-59)57(75)40-21-26-69(34-40)56(74)37-11-15-41(16-12-37)66(3)51-19-14-39(33-61-51)44-17-20-52(72)65-55(44)73/h5-6,9-10,13-14,18-19,29,32-33,35-37,40-44H,4,7-8,11-12,15-17,20-28,30-31,34H2,1-3H3,(H,63,64)(H,65,72,73)/t37?,40-,41?,42?,43?,44?/m1/s1
InChIKeyVGOJMGBELXDMAO-JQSWELBZSA-N
XLogP8.24
TPSA169.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.28
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione (CID 168882403) is 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(N(C)c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccccc3F)c21.
What is the InChIKey of 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is VGOJMGBELXDMAO-JQSWELBZSA-N. The full InChI is InChI=1S/C59H70FN11O5/c1-36(2)70-35-62-49-32-48(64-54(53(49)70)63-47-10-6-5-9-46(47)60)38-13-18-45-50(29-38)71(43-30-42(31-43)67-24-7-4-8-25-67)58(76)59(45)22-27-68(28-23-59)57(75)40-21-26-69(34-40)56(74)37-11-15-41(16-12-37)66(3)51-19-14-39(33-61-51)44-17-20-52(72)65-55(44)73/h5-6,9-10,13-14,18-19,29,32-33,35-37,40-44H,4,7-8,11-12,15-17,20-28,30-31,34H2,1-3H3,(H,63,64)(H,65,72,73)/t37?,40-,41?,42?,43?,44?/m1/s1.
What are the key properties of 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1032.28 g/mol, XLogP of 8.24, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]-methylamino]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).