3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one

C44H34F5N11O4 — CID 167350218

About 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167350218) has the molecular formula C44H34F5N11O4 and a molecular weight of 875.82 g/mol. Its IUPAC name is 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 167350218
• Molecular Formula: C44H34F5N11O4
• Molecular Weight: 875.82 g/mol
• Exact Mass: 875.27
• IUPAC Name: 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cn4cc(-c5ccnc(C(F)(F)F)c5)ccc4c2Cc2noc(=O)[nH]2)CC3)cc(C)c1F
• InChI: InChI=1S/C44H34F5N11O4/c1-22-15-27(16-23(2)38(22)45)60-40(59-14-13-58(43(59)63)34-8-7-32-29(39(34)46)19-51-55(32)4)37-24(3)57(12-10-31(37)53-60)41(61)30-21-56-20-26(25-9-11-50-35(17-25)44(47,48)49)5-6-33(56)28(30)18-36-52-42(62)64-54-36/h5-9,11,13-17,19-21,24H,10,12,18H2,1-4H3,(H,52,54,62)/t24-/m0/s1
• InChIKey: PCUFOYWUYMVQDC-DEOSSOPVSA-N
• XLogP: 6.96
• TPSA: 159.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.82
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 167350218) is 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cn4cc(-c5ccnc(C(F)(F)F)c5)ccc4c2Cc2noc(=O)[nH]2)CC3)cc(C)c1F.

What is the InChIKey of 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is PCUFOYWUYMVQDC-DEOSSOPVSA-N. The full InChI is InChI=1S/C44H34F5N11O4/c1-22-15-27(16-23(2)38(22)45)60-40(59-14-13-58(43(59)63)34-8-7-32-29(39(34)46)19-51-55(32)4)37-24(3)57(12-10-31(37)53-60)41(61)30-21-56-20-26(25-9-11-50-35(17-25)44(47,48)49)5-6-33(56)28(30)18-36-52-42(62)64-54-36/h5-9,11,13-17,19-21,24H,10,12,18H2,1-4H3,(H,52,54,62)/t24-/m0/s1.

What are the key properties of 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one?

3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 875.82 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[2-(trifluoromethyl)-4-pyridinyl]indolizin-1-yl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167350218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).