3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C45H43F2N11O4 — CID 177289078

About 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177289078) has the molecular formula C45H43F2N11O4 and a molecular weight of 839.91 g/mol. Its IUPAC name is 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177289078
• Molecular Formula: C45H43F2N11O4
• Molecular Weight: 839.91 g/mol
• Exact Mass: 839.35
• IUPAC Name: 3-[1-[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]-5-morpholin-4-ylindol-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(N5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F
• InChI: InChI=1S/C45H43F2N11O4/c1-24-18-30(19-25(2)38(24)46)58-41(40-27(4)56(23-48-40)35-9-8-34-31(39(35)47)22-49-53(34)5)37-26(3)55(13-10-32(37)51-58)42(59)36-21-28-20-29(54-14-16-61-17-15-54)6-7-33(28)57(36)45(11-12-45)43-50-44(60)62-52-43/h6-9,18-23,26H,10-17H2,1-5H3,(H,50,52,60)/t26-/m0/s1
• InChIKey: NCSSMDOUKSLDAJ-SANMLTNESA-N
• XLogP: 6.58
• TPSA: 150.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.91
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177289078) is 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[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]-5-morpholin-4-ylindol-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(N5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F.

What is the InChIKey of 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NCSSMDOUKSLDAJ-SANMLTNESA-N. The full InChI is InChI=1S/C45H43F2N11O4/c1-24-18-30(19-25(2)38(24)46)58-41(40-27(4)56(23-48-40)35-9-8-34-31(39(35)47)22-49-53(34)5)37-26(3)55(13-10-32(37)51-58)42(59)36-21-28-20-29(54-14-16-61-17-15-54)6-7-33(28)57(36)45(11-12-45)43-50-44(60)62-52-43/h6-9,18-23,26H,10-17H2,1-5H3,(H,50,52,60)/t26-/m0/s1.

What are the key properties of 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 839.91 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[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]-5-morpholin-4-ylindol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177289078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).