3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H48FN9O7S — CID 169083923

About 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169083923) has the molecular formula C47H48FN9O7S and a molecular weight of 902.02 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169083923
• Molecular Formula: C47H48FN9O7S
• Molecular Weight: 902.02 g/mol
• Exact Mass: 901.34
• IUPAC Name: 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4cccc(N5CCCS5(=O)=O)c4)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
• InChI: InChI=1S/C47H48FN9O7S/c1-27-21-36(22-28(2)41(27)48)57-42(54-17-16-53(46(54)60)34-7-5-8-35(25-34)55-14-6-20-65(55,61)62)40-30(4)52(15-11-37(40)50-57)43(58)39-24-33-23-32(31-12-18-63-19-13-31)9-10-38(33)56(39)47(26-29(47)3)44-49-45(59)64-51-44/h5,7-10,16-17,21-25,29-31H,6,11-15,18-20,26H2,1-4H3,(H,49,51,59)/t29-,30-,47-/m0/s1
• InChIKey: LQZWOQOEYMQZRH-DNTWVHKHSA-N
• XLogP: 6.18
• TPSA: 175.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 169083923) is 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4cccc(N5CCCS5(=O)=O)c4)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is LQZWOQOEYMQZRH-DNTWVHKHSA-N. The full InChI is InChI=1S/C47H48FN9O7S/c1-27-21-36(22-28(2)41(27)48)57-42(54-17-16-53(46(54)60)34-7-5-8-35(25-34)55-14-6-20-65(55,61)62)40-30(4)52(15-11-37(40)50-57)43(58)39-24-33-23-32(31-12-18-63-19-13-31)9-10-38(33)56(39)47(26-29(47)3)44-49-45(59)64-51-44/h5,7-10,16-17,21-25,29-31H,6,11-15,18-20,26H2,1-4H3,(H,49,51,59)/t29-,30-,47-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 902.02 g/mol, XLogP of 6.18, 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-[2-[(4S)-3-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-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]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169083923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).