3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H47F2N11O4 — CID 177288531

About 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177288531) has the molecular formula C47H47F2N11O4 and a molecular weight of 867.96 g/mol. Its IUPAC name is 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177288531
• Molecular Formula: C47H47F2N11O4
• Molecular Weight: 867.96 g/mol
• Exact Mass: 867.38
• IUPAC Name: 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-c2ncn(-c4ccc5c(cnn5C)c4F)c2C)[C@H](C)N(C(=O)c2cc4cc(N5CCOC(C)(C)C5)ccc4n2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F
• InChI: InChI=1S/C47H47F2N11O4/c1-25-18-31(19-26(2)39(25)48)60-42(41-28(4)58(24-50-41)36-11-10-35-32(40(36)49)22-51-55(35)7)38-27(3)57(15-12-33(38)53-60)43(61)37-21-29-20-30(56-16-17-63-46(5,6)23-56)8-9-34(29)59(37)47(13-14-47)44-52-45(62)64-54-44/h8-11,18-22,24,27H,12-17,23H2,1-7H3,(H,52,54,62)/t27-/m0/s1
• InChIKey: PLCIFGRBZQTOTK-MHZLTWQESA-N
• XLogP: 7.36
• TPSA: 150.06 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	867.96
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288531) is 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-c2ncn(-c4ccc5c(cnn5C)c4F)c2C)[C@H](C)N(C(=O)c2cc4cc(N5CCOC(C)(C)C5)ccc4n2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F.

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

The InChIKey is PLCIFGRBZQTOTK-MHZLTWQESA-N. The full InChI is InChI=1S/C47H47F2N11O4/c1-25-18-31(19-26(2)39(25)48)60-42(41-28(4)58(24-50-41)36-11-10-35-32(40(36)49)22-51-55(35)7)38-27(3)57(15-12-33(38)53-60)43(61)37-21-29-20-30(56-16-17-63-46(5,6)23-56)8-9-34(29)59(37)47(13-14-47)44-52-45(62)64-54-44/h8-11,18-22,24,27H,12-17,23H2,1-7H3,(H,52,54,62)/t27-/m0/s1.

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

3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 867.96 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-(2,2-dimethylmorpholin-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-5-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177288531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).