3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H47F2N11O5 — CID 176944891

About 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176944891) has the molecular formula C47H47F2N11O5 and a molecular weight of 883.96 g/mol. Its IUPAC name is 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176944891
• Molecular Formula: C47H47F2N11O5
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.37
• IUPAC Name: 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(/N=C(/C2=C(N)CCN(C(=O)c3cc4cc(C5CCOCC5)cnc4n3C3(c4noc(=O)[nH]4)CC3C)C2C)n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)cc(C)c1F
• InChI: InChI=1S/C47H47F2N11O5/c1-24-17-31(18-25(2)39(24)48)53-42(58-14-13-57(46(58)63)36-8-7-35-33(40(36)49)23-52-60(35)32-5-6-32)38-27(4)56(12-9-34(38)50)43(61)37-20-29-19-30(28-10-15-64-16-11-28)22-51-41(29)59(37)47(21-26(47)3)44-54-45(62)65-55-44/h7-8,13-14,17-20,22-23,26-28,32H,5-6,9-12,15-16,21,50H2,1-4H3,(H,54,55,62)/b53-42-
• InChIKey: KTXBMBKYUKQJNX-VYJGTSGNSA-N
• XLogP: 6.65
• TPSA: 189.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176944891) is 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(/N=C(/C2=C(N)CCN(C(=O)c3cc4cc(C5CCOCC5)cnc4n3C3(c4noc(=O)[nH]4)CC3C)C2C)n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)cc(C)c1F.

What is the InChIKey of 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is KTXBMBKYUKQJNX-VYJGTSGNSA-N. The full InChI is InChI=1S/C47H47F2N11O5/c1-24-17-31(18-25(2)39(24)48)53-42(58-14-13-57(46(58)63)36-8-7-35-33(40(36)49)23-52-60(35)32-5-6-32)38-27(4)56(12-9-34(38)50)43(61)37-20-29-19-30(28-10-15-64-16-11-28)22-51-41(29)59(37)47(21-26(47)3)44-54-45(62)65-55-44/h7-8,13-14,17-20,22-23,26-28,32H,5-6,9-12,15-16,21,50H2,1-4H3,(H,54,55,62)/b53-42-.

What are the key properties of 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 883.96 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-amino-5-[C-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176944891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).