3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C51H52FN9O7 — CID 139328325

IUPAC3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(-n5ccn(-c6ccc(OC(C)(C)CO)c(OC)c6)c5=O)c4C2)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C
InChIInChI=1S/C51H52FN9O7/c1-9-38-31(5)36(14-16-53-38)32-10-12-40-33(22-32)23-41(60(40)51(25-30(51)4)47-54-48(64)68-56-47)46(63)57-17-15-39-37(26-57)45(61(55-39)35-20-28(2)44(52)29(3)21-35)59-19-18-58(49(59)65)34-11-13-42(43(24-34)66-8)67-50(6,7)27-62/h10-14,16,18-24,30,62H,9,15,17,25-27H2,1-8H3,(H,54,56,64)/t30-,51-/m0/s1
InChIKeyMRNCHGMXFPGQKU-NWLLVCOBSA-N
MW922.03 g/mol
LogP7.27
Rot. Bonds12

About 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 139328325) has the molecular formula C51H52FN9O7 and a molecular weight of 922.03 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID139328325
Molecular FormulaC51H52FN9O7
Molecular Weight922.03 g/mol
Exact Mass921.40
IUPAC Name3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(-n5ccn(-c6ccc(OC(C)(C)CO)c(OC)c6)c5=O)c4C2)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C
InChIInChI=1S/C51H52FN9O7/c1-9-38-31(5)36(14-16-53-38)32-10-12-40-33(22-32)23-41(60(40)51(25-30(51)4)47-54-48(64)68-56-47)46(63)57-17-15-39-37(26-57)45(61(55-39)35-20-28(2)44(52)29(3)21-35)59-19-18-58(49(59)65)34-11-13-42(43(24-34)66-8)67-50(6,7)27-62/h10-14,16,18-24,30,62H,9,15,17,25-27H2,1-8H3,(H,54,56,64)/t30-,51-/m0/s1
InChIKeyMRNCHGMXFPGQKU-NWLLVCOBSA-N
XLogP7.27
TPSA180.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.03
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]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-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 139328325) is 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(-n5ccn(-c6ccc(OC(C)(C)CO)c(OC)c6)c5=O)c4C2)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C.
What is the InChIKey of 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MRNCHGMXFPGQKU-NWLLVCOBSA-N. The full InChI is InChI=1S/C51H52FN9O7/c1-9-38-31(5)36(14-16-53-38)32-10-12-40-33(22-32)23-41(60(40)51(25-30(51)4)47-54-48(64)68-56-47)46(63)57-17-15-39-37(26-57)45(61(55-39)35-20-28(2)44(52)29(3)21-35)59-19-18-58(49(59)65)34-11-13-42(43(24-34)66-8)67-50(6,7)27-62/h10-14,16,18-24,30,62H,9,15,17,25-27H2,1-8H3,(H,54,56,64)/t30-,51-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 922.03 g/mol, XLogP of 7.27, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139328325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).