3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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

C48H51FN9O7P — CID 176661884

IUPAC3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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
SMILESCNc1cc(-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]4C)c2=O)ccc1P1(=O)CO[C@H]1C
InChIInChI=1S/C48H51FN9O7P/c1-26-19-35(20-27(2)42(26)49)58-43(56-16-15-55(47(56)61)34-8-10-40(37(23-34)50-6)66(62)25-64-30(66)5)41-29(4)54(14-11-36(41)52-58)44(59)39-22-33-21-32(31-12-17-63-18-13-31)7-9-38(33)57(39)48(24-28(48)3)45-51-46(60)65-53-45/h7-10,15-16,19-23,28-31,50H,11-14,17-18,24-25H2,1-6H3,(H,51,53,60)/t28-,29-,30+,48-,66?/m0/s1
InChIKeyMUMDOMCBGNIRAF-MWOPBRCPSA-N
MW915.96 g/mol
LogP7.00
Rot. Bonds9

About 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 176661884) has the molecular formula C48H51FN9O7P and a molecular weight of 915.96 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 CID176661884
Molecular FormulaC48H51FN9O7P
Molecular Weight915.96 g/mol
Exact Mass915.36
IUPAC Name3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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
SMILESCNc1cc(-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]4C)c2=O)ccc1P1(=O)CO[C@H]1C
InChIInChI=1S/C48H51FN9O7P/c1-26-19-35(20-27(2)42(26)49)58-43(56-16-15-55(47(56)61)34-8-10-40(37(23-34)50-6)66(62)25-64-30(66)5)41-29(4)54(14-11-36(41)52-58)44(59)39-22-33-21-32(31-12-17-63-18-13-31)7-9-38(33)57(39)48(24-28(48)3)45-51-46(60)65-53-45/h7-10,15-16,19-23,28-31,50H,11-14,17-18,24-25H2,1-6H3,(H,51,53,60)/t28-,29-,30+,48-,66?/m0/s1
InChIKeyMUMDOMCBGNIRAF-MWOPBRCPSA-N
XLogP7.00
TPSA176.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.96
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 176661884) is 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 CNc1cc(-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]4C)c2=O)ccc1P1(=O)CO[C@H]1C.
What is the InChIKey of 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 MUMDOMCBGNIRAF-MWOPBRCPSA-N. The full InChI is InChI=1S/C48H51FN9O7P/c1-26-19-35(20-27(2)42(26)49)58-43(56-16-15-55(47(56)61)34-8-10-40(37(23-34)50-6)66(62)25-64-30(66)5)41-29(4)54(14-11-36(41)52-58)44(59)39-22-33-21-32(31-12-17-63-18-13-31)7-9-38(33)57(39)48(24-28(48)3)45-51-46(60)65-53-45/h7-10,15-16,19-23,28-31,50H,11-14,17-18,24-25H2,1-6H3,(H,51,53,60)/t28-,29-,30+,48-,66?/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 915.96 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[3-[3-(methylamino)-4-[(2R)-2-methyl-3-oxo-1,3λ5-oxaphosphetan-3-yl]phenyl]-2-oxoimidazol-1-yl]-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 176661884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).