3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C49H51F2N9O6S — CID 176735133

About 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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 176735133) has the molecular formula C49H51F2N9O6S and a molecular weight of 932.07 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-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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: 176735133
• Molecular Formula: C49H51F2N9O6S
• Molecular Weight: 932.07 g/mol
• Exact Mass: 931.37
• IUPAC Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCN=[S@@]5(C)=O)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)CC3)cc(C)c1F
• InChI: InChI=1S/C49H51F2N9O6S/c1-26-20-33(21-27(2)41(26)50)60-43(58-18-17-57(47(58)63)37-10-11-39-34(42(37)51)12-15-52-67(39,7)64)40-29(4)56(16-13-35(40)54-60)44(61)38-23-32-22-30(31-14-19-65-48(5,6)25-31)8-9-36(32)59(38)49(24-28(49)3)45-53-46(62)66-55-45/h8-11,17-18,20-23,28-29,31H,12-16,19,24-25H2,1-7H3,(H,53,55,62)/t28-,29-,31-,49-,67-/m0/s1
• InChIKey: VWRDYYLBYMNQEK-WXGXRYKCSA-N
• XLogP: 7.57
• TPSA: 167.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.07
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176735133) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCN=[S@@]5(C)=O)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)CC3)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-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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 VWRDYYLBYMNQEK-WXGXRYKCSA-N. The full InChI is InChI=1S/C49H51F2N9O6S/c1-26-20-33(21-27(2)41(26)50)60-43(58-18-17-57(47(58)63)37-10-11-39-34(42(37)51)12-15-52-67(39,7)64)40-29(4)56(16-13-35(40)54-60)44(61)38-23-32-22-30(31-14-19-65-48(5,6)25-31)8-9-36(32)59(38)49(24-28(49)3)45-53-46(62)66-55-45/h8-11,17-18,20-23,28-29,31H,12-16,19,24-25H2,1-7H3,(H,53,55,62)/t28-,29-,31-,49-,67-/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-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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 932.07 g/mol, XLogP of 7.57, 7 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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-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 176735133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).