3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(3-methyl-1,2-benzothiazol-6-yl)-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

C48H43FN10O4S — CID 155768199

About 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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 155768199) has the molecular formula C48H43FN10O4S and a molecular weight of 875.00 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-(3-methyl-1,2-benzothiazol-6-yl)-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 Name: 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(3-methyl-1,2-benzothiazol-6-yl)-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: 155768199
• Molecular Formula: C48H43FN10O4S
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.32
• IUPAC Name: 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(3-methyl-1,2-benzothiazol-6-yl)-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
• SMILES: CCc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(-n5ccn(-c6ccc7c(C)nsc7c6)c5=O)c4C2)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C
• InChI: InChI=1S/C48H43FN10O4S/c1-7-37-28(5)34(12-14-50-37)30-8-11-39-31(20-30)21-40(58(39)48(23-27(48)4)45-51-46(61)63-53-45)44(60)55-15-13-38-36(24-55)43(59(52-38)33-18-25(2)42(49)26(3)19-33)57-17-16-56(47(57)62)32-9-10-35-29(6)54-64-41(35)22-32/h8-12,14,16-22,27H,7,13,15,23-24H2,1-6H3,(H,51,53,61)/t27-,48-/m0/s1
• InChIKey: BTJHRESHLHQHQB-LDQQKYCSSA-N
• XLogP: 8.03
• TPSA: 154.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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 155768199) is 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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(-c6ccc7c(C)nsc7c6)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-(3-methyl-1,2-benzothiazol-6-yl)-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 BTJHRESHLHQHQB-LDQQKYCSSA-N. The full InChI is InChI=1S/C48H43FN10O4S/c1-7-37-28(5)34(12-14-50-37)30-8-11-39-31(20-30)21-40(58(39)48(23-27(48)4)45-51-46(61)63-53-45)44(60)55-15-13-38-36(24-55)43(59(52-38)33-18-25(2)42(49)26(3)19-33)57-17-16-56(47(57)62)32-9-10-35-29(6)54-64-41(35)22-32/h8-12,14,16-22,27H,7,13,15,23-24H2,1-6H3,(H,51,53,61)/t27-,48-/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-(3-methyl-1,2-benzothiazol-6-yl)-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-(3-methyl-1,2-benzothiazol-6-yl)-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 875.00 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 13 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-(3-methyl-1,2-benzothiazol-6-yl)-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 155768199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).