3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one

C47H52FN8O6P — CID 167152197

IUPAC3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one
SMILESC=C/C(=C\C=C(/C)P(C)(C)=O)n1ccn(-c2c3c(nn2-c2cc(C)c(F)c(C)c2)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CCC2)C3C)c1=O
InChIInChI=1S/C47H52FN8O6P/c1-8-35(12-10-30(4)63(6,7)60)53-20-21-54(46(53)59)42-40-31(5)52(19-14-37(40)50-56(42)36-24-28(2)41(48)29(3)25-36)43(57)39-27-34-26-33(32-15-22-61-23-16-32)11-13-38(34)55(39)47(17-9-18-47)44-49-45(58)62-51-44/h8,10-13,20-21,24-27,31-32H,1,9,14-19,22-23H2,2-7H3,(H,49,51,58)/b30-10+,35-12+
InChIKeyHJCSDTPSJRNSML-VTCWWMKISA-N
MW874.95 g/mol
LogP8.35
Rot. Bonds10

About 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167152197) has the molecular formula C47H52FN8O6P and a molecular weight of 874.95 g/mol. Its IUPAC name is 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167152197
Molecular FormulaC47H52FN8O6P
Molecular Weight874.95 g/mol
Exact Mass874.37
IUPAC Name3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one
SMILESC=C/C(=C\C=C(/C)P(C)(C)=O)n1ccn(-c2c3c(nn2-c2cc(C)c(F)c(C)c2)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CCC2)C3C)c1=O
InChIInChI=1S/C47H52FN8O6P/c1-8-35(12-10-30(4)63(6,7)60)53-20-21-54(46(53)59)42-40-31(5)52(19-14-37(40)50-56(42)36-24-28(2)41(48)29(3)25-36)43(57)39-27-34-26-33(32-15-22-61-23-16-32)11-13-38(34)55(39)47(17-9-18-47)44-49-45(58)62-51-44/h8,10-13,20-21,24-27,31-32H,1,9,14-19,22-23H2,2-7H3,(H,49,51,58)/b30-10+,35-12+
InChIKeyHJCSDTPSJRNSML-VTCWWMKISA-N
XLogP8.35
TPSA155.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.95
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one (CID 167152197) is 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one is C=C/C(=C\C=C(/C)P(C)(C)=O)n1ccn(-c2c3c(nn2-c2cc(C)c(F)c(C)c2)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CCC2)C3C)c1=O.
What is the InChIKey of 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HJCSDTPSJRNSML-VTCWWMKISA-N. The full InChI is InChI=1S/C47H52FN8O6P/c1-8-35(12-10-30(4)63(6,7)60)53-20-21-54(46(53)59)42-40-31(5)52(19-14-37(40)50-56(42)36-24-28(2)41(48)29(3)25-36)43(57)39-27-34-26-33(32-15-22-61-23-16-32)11-13-38(34)55(39)47(17-9-18-47)44-49-45(58)62-51-44/h8,10-13,20-21,24-27,31-32H,1,9,14-19,22-23H2,2-7H3,(H,49,51,58)/b30-10+,35-12+.
What are the key properties of 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one?
3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 874.95 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclobutyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167152197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).