methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate

C50H57FN8O5 — CID 175871783

IUPACmethyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCCCC4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5cc(C(=O)NC(C)C)c(C)cc5F)n4)ccc23)cc1
InChIInChI=1S/C50H57FN8O5/c1-29(2)53-46(60)37-26-41(39(51)22-31(37)5)55-45-44-42(52-28-58(44)30(3)4)27-40(54-45)34-14-15-38-43(23-34)59(36-24-35(25-36)56-18-8-7-9-19-56)49(63)50(38)16-20-57(21-17-50)47(61)32-10-12-33(13-11-32)48(62)64-6/h10-15,22-23,26-30,35-36H,7-9,16-21,24-25H2,1-6H3,(H,53,60)(H,54,55)
InChIKeyLNEZKYLGQPXOJU-UHFFFAOYSA-N
MW869.06 g/mol
LogP8.33
Rot. Bonds10

About methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate

methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate (PubChem CID 175871783) has the molecular formula C50H57FN8O5 and a molecular weight of 869.06 g/mol. Its IUPAC name is methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate
PubChem CID175871783
Molecular FormulaC50H57FN8O5
Molecular Weight869.06 g/mol
Exact Mass868.44
IUPAC Namemethyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCCCC4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5cc(C(=O)NC(C)C)c(C)cc5F)n4)ccc23)cc1
InChIInChI=1S/C50H57FN8O5/c1-29(2)53-46(60)37-26-41(39(51)22-31(37)5)55-45-44-42(52-28-58(44)30(3)4)27-40(54-45)34-14-15-38-43(23-34)59(36-24-35(25-36)56-18-8-7-9-19-56)49(63)50(38)16-20-57(21-17-50)47(61)32-10-12-33(13-11-32)48(62)64-6/h10-15,22-23,26-30,35-36H,7-9,16-21,24-25H2,1-6H3,(H,53,60)(H,54,55)
InChIKeyLNEZKYLGQPXOJU-UHFFFAOYSA-N
XLogP8.33
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.06
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate?
The IUPAC name of methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate (CID 175871783) is methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate.
What is the SMILES notation for methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate?
The canonical SMILES for methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate is COC(=O)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCCCC4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5cc(C(=O)NC(C)C)c(C)cc5F)n4)ccc23)cc1.
What is the InChIKey of methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate?
The InChIKey is LNEZKYLGQPXOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57FN8O5/c1-29(2)53-46(60)37-26-41(39(51)22-31(37)5)55-45-44-42(52-28-58(44)30(3)4)27-40(54-45)34-14-15-38-43(23-34)59(36-24-35(25-36)56-18-8-7-9-19-56)49(63)50(38)16-20-57(21-17-50)47(61)32-10-12-33(13-11-32)48(62)64-6/h10-15,22-23,26-30,35-36H,7-9,16-21,24-25H2,1-6H3,(H,53,60)(H,54,55).
What are the key properties of methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate?
methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate has a molecular weight of 869.06 g/mol, XLogP of 8.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)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]benzoate is sourced from PubChem (CID 175871783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).