5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C67H71ClFN11O8 — CID 163696539

IUPAC5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4Cl)CC3)cc3ncn(C(C)C)c23)cc1C(=O)CC(C)C
InChIInChI=1S/C67H71ClFN11O8/c1-37(2)27-57(81)47-34-53(51(69)28-39(47)5)72-60-59-54(70-36-78(59)38(3)4)35-52(71-60)40-10-14-49-56(30-40)79(44-31-43(32-44)74-19-7-6-8-20-74)66(88)67(49)17-21-76(22-18-67)63(85)46-12-9-41(29-50(46)68)62(84)77-25-23-75(24-26-77)42-11-13-45-48(33-42)65(87)80(64(45)86)55-15-16-58(82)73-61(55)83/h9-14,28-30,33-38,43-44,55H,6-8,15-27,31-32H2,1-5H3,(H,71,72)(H,73,82,83)
InChIKeyJXLCWXNBKAVUOG-UHFFFAOYSA-N
MW1212.82 g/mol
LogP9.65
Rot. Bonds13

About 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 163696539) has the molecular formula C67H71ClFN11O8 and a molecular weight of 1212.82 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID163696539
Molecular FormulaC67H71ClFN11O8
Molecular Weight1212.82 g/mol
Exact Mass1211.52
IUPAC Name5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4Cl)CC3)cc3ncn(C(C)C)c23)cc1C(=O)CC(C)C
InChIInChI=1S/C67H71ClFN11O8/c1-37(2)27-57(81)47-34-53(51(69)28-39(47)5)72-60-59-54(70-36-78(59)38(3)4)35-52(71-60)40-10-14-49-56(30-40)79(44-31-43(32-44)74-19-7-6-8-20-74)66(88)67(49)17-21-76(22-18-67)63(85)46-12-9-41(29-50(46)68)62(84)77-25-23-75(24-26-77)42-11-13-45-48(33-42)65(87)80(64(45)86)55-15-16-58(82)73-61(55)83/h9-14,28-30,33-38,43-44,55H,6-8,15-27,31-32H2,1-5H3,(H,71,72)(H,73,82,83)
InChIKeyJXLCWXNBKAVUOG-UHFFFAOYSA-N
XLogP9.65
TPSA210.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.82
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 163696539) is 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4Cl)CC3)cc3ncn(C(C)C)c23)cc1C(=O)CC(C)C.
What is the InChIKey of 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JXLCWXNBKAVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H71ClFN11O8/c1-37(2)27-57(81)47-34-53(51(69)28-39(47)5)72-60-59-54(70-36-78(59)38(3)4)35-52(71-60)40-10-14-49-56(30-40)79(44-31-43(32-44)74-19-7-6-8-20-74)66(88)67(49)17-21-76(22-18-67)63(85)46-12-9-41(29-50(46)68)62(84)77-25-23-75(24-26-77)42-11-13-45-48(33-42)65(87)80(64(45)86)55-15-16-58(82)73-61(55)83/h9-14,28-30,33-38,43-44,55H,6-8,15-27,31-32H2,1-5H3,(H,71,72)(H,73,82,83).
What are the key properties of 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1212.82 g/mol, XLogP of 9.65, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-4-[6-[4-[2-fluoro-4-methyl-5-(3-methylbutanoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 163696539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).