3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C52H54F2N10O7S — CID 176798118

About 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798118) has the molecular formula C52H54F2N10O7S and a molecular weight of 1001.13 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798118
• Molecular Formula: C52H54F2N10O7S
• Molecular Weight: 1001.13 g/mol
• Exact Mass: 1000.39
• IUPAC Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC32CCCS(=O)(=O)C2)cc(C)c1F
• InChI: InChI=1S/C52H54F2N10O7S/c1-28-19-35(20-29(2)42(28)53)64-45(61-16-15-60(49(61)67)39-12-11-38-36(43(39)54)25-55-59(38)7)41-31(4)62(26-51(44(41)57-64)14-8-18-72(68,69)27-51)46(65)40-22-34-21-32(33-13-17-70-50(5,6)24-33)9-10-37(34)63(40)52(23-30(52)3)47-56-48(66)71-58-47/h9-12,15-16,19-22,25,30-31,33H,8,13-14,17-18,23-24,26-27H2,1-7H3,(H,56,58,66)/t30-,31-,33-,51?,52-/m0/s1
• InChIKey: QPAUVWMKFNWTTM-HNTSOXAFSA-N
• XLogP: 7.35
• TPSA: 190.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.13
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798118) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC32CCCS(=O)(=O)C2)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is QPAUVWMKFNWTTM-HNTSOXAFSA-N. The full InChI is InChI=1S/C52H54F2N10O7S/c1-28-19-35(20-29(2)42(28)53)64-45(61-16-15-60(49(61)67)39-12-11-38-36(43(39)54)25-55-59(38)7)41-31(4)62(26-51(44(41)57-64)14-8-18-72(68,69)27-51)46(65)40-22-34-21-32(33-13-17-70-50(5,6)24-33)9-10-37(34)63(40)52(23-30(52)3)47-56-48(66)71-58-47/h9-12,15-16,19-22,25,30-31,33H,8,13-14,17-18,23-24,26-27H2,1-7H3,(H,56,58,66)/t30-,31-,33-,51?,52-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1001.13 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-1',1'-dioxospiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-thiane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).