3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H49ClFN8O6P — CID 176644926

IUPAC3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4Cl)c2=O)cc1
InChIInChI=1S/C47H49ClFN8O6P/c1-6-64(61,7-2)35-11-9-33(10-12-35)53-18-19-55(46(53)60)42-39-36(51-57(42)34-22-27(3)40(49)28(4)23-34)14-17-54(41(39)48)43(58)38-25-32-24-31(30-15-20-62-21-16-30)8-13-37(32)56(38)47(26-29(47)5)44-50-45(59)63-52-44/h8-13,18-19,22-25,29-30,41H,6-7,14-17,20-21,26H2,1-5H3,(H,50,52,59)/t29-,41+,47-/m0/s1
InChIKeyVLNAMBQJXOCXHV-RMUIVPPYSA-N
MW907.38 g/mol
LogP7.84
Rot. Bonds10

About 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176644926) has the molecular formula C47H49ClFN8O6P and a molecular weight of 907.38 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID176644926
Molecular FormulaC47H49ClFN8O6P
Molecular Weight907.38 g/mol
Exact Mass906.32
IUPAC Name3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4Cl)c2=O)cc1
InChIInChI=1S/C47H49ClFN8O6P/c1-6-64(61,7-2)35-11-9-33(10-12-35)53-18-19-55(46(53)60)42-39-36(51-57(42)34-22-27(3)40(49)28(4)23-34)14-17-54(41(39)48)43(58)38-25-32-24-31(30-15-20-62-21-16-30)8-13-37(32)56(38)47(26-29(47)5)44-50-45(59)63-52-44/h8-13,18-19,22-25,29-30,41H,6-7,14-17,20-21,26H2,1-5H3,(H,50,52,59)/t29-,41+,47-/m0/s1
InChIKeyVLNAMBQJXOCXHV-RMUIVPPYSA-N
XLogP7.84
TPSA155.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.38
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176644926) is 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4Cl)c2=O)cc1.
What is the InChIKey of 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VLNAMBQJXOCXHV-RMUIVPPYSA-N. The full InChI is InChI=1S/C47H49ClFN8O6P/c1-6-64(61,7-2)35-11-9-33(10-12-35)53-18-19-55(46(53)60)42-39-36(51-57(42)34-22-27(3)40(49)28(4)23-34)14-17-54(41(39)48)43(58)38-25-32-24-31(30-15-20-62-21-16-30)8-13-37(32)56(38)47(26-29(47)5)44-50-45(59)63-52-44/h8-13,18-19,22-25,29-30,41H,6-7,14-17,20-21,26H2,1-5H3,(H,50,52,59)/t29-,41+,47-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 907.38 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[2-[(4S)-4-chloro-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176644926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).