5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

C66H71FN12O8 — CID 162482369

IUPAC5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
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)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C66H71FN12O8/c1-37(2)69-59(81)47-34-52(50(67)29-39(47)5)71-58-57-53(68-36-77(57)38(3)4)35-51(70-58)42-13-16-49-55(30-42)78(45-31-44(32-45)73-21-7-6-8-22-73)65(87)66(49)19-23-75(24-20-66)61(83)40-9-11-41(12-10-40)62(84)76-27-25-74(26-28-76)43-14-15-46-48(33-43)64(86)79(63(46)85)54-17-18-56(80)72-60(54)82/h9-16,29-30,33-38,44-45,54H,6-8,17-28,31-32H2,1-5H3,(H,69,81)(H,70,71)(H,72,80,82)
InChIKeyVCYIFFAYKSKBAD-UHFFFAOYSA-N
MW1179.37 g/mol
LogP7.91
Rot. Bonds12

About 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (PubChem CID 162482369) has the molecular formula C66H71FN12O8 and a molecular weight of 1179.37 g/mol. Its IUPAC name is 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
PubChem CID162482369
Molecular FormulaC66H71FN12O8
Molecular Weight1179.37 g/mol
Exact Mass1178.55
IUPAC Name5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
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)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C66H71FN12O8/c1-37(2)69-59(81)47-34-52(50(67)29-39(47)5)71-58-57-53(68-36-77(57)38(3)4)35-51(70-58)42-13-16-49-55(30-42)78(45-31-44(32-45)73-21-7-6-8-22-73)65(87)66(49)19-23-75(24-20-66)61(83)40-9-11-41(12-10-40)62(84)76-27-25-74(26-28-76)43-14-15-46-48(33-43)64(86)79(63(46)85)54-17-18-56(80)72-60(54)82/h9-16,29-30,33-38,44-45,54H,6-8,17-28,31-32H2,1-5H3,(H,69,81)(H,70,71)(H,72,80,82)
InChIKeyVCYIFFAYKSKBAD-UHFFFAOYSA-N
XLogP7.91
TPSA222.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.37
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (CID 162482369) is 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide 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)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is VCYIFFAYKSKBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71FN12O8/c1-37(2)69-59(81)47-34-52(50(67)29-39(47)5)71-58-57-53(68-36-77(57)38(3)4)35-51(70-58)42-13-16-49-55(30-42)78(45-31-44(32-45)73-21-7-6-8-22-73)65(87)66(49)19-23-75(24-20-66)61(83)40-9-11-41(12-10-40)62(84)76-27-25-74(26-28-76)43-14-15-46-48(33-43)64(86)79(63(46)85)54-17-18-56(80)72-60(54)82/h9-16,29-30,33-38,44-45,54H,6-8,17-28,31-32H2,1-5H3,(H,69,81)(H,70,71)(H,72,80,82).
What are the key properties of 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 1179.37 g/mol, XLogP of 7.91, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1'-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 162482369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).