2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C40H44F3N7O8 — CID 175935160

About 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 175935160) has the molecular formula C40H44F3N7O8 and a molecular weight of 807.83 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 175935160
• Molecular Formula: C40H44F3N7O8
• Molecular Weight: 807.83 g/mol
• Exact Mass: 807.32
• IUPAC Name: 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CNCCOCCNc1cc2cc(C(N)=O)cnc2n1CC=O
• InChI: InChI=1S/C40H44F3N7O8/c1-38(2,22-52)33-15-23-14-29(48-37(55)39(5-6-39)26-3-4-31-32(17-26)58-40(42,43)57-31)28(41)18-30(23)50(33)21-27(53)20-45-7-11-56-12-8-46-34-16-24-13-25(35(44)54)19-47-36(24)49(34)9-10-51/h3-4,10,13-19,27,45-46,52-53H,5-9,11-12,20-22H2,1-2H3,(H2,44,54)(H,48,55)/t27-/m0/s1
• InChIKey: VUAWESAWZAFLNC-MHZLTWQESA-N
• XLogP: 3.77
• TPSA: 204.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.83
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 175935160) is 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CNCCOCCNc1cc2cc(C(N)=O)cnc2n1CC=O.

What is the InChIKey of 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is VUAWESAWZAFLNC-MHZLTWQESA-N. The full InChI is InChI=1S/C40H44F3N7O8/c1-38(2,22-52)33-15-23-14-29(48-37(55)39(5-6-39)26-3-4-31-32(17-26)58-40(42,43)57-31)28(41)18-30(23)50(33)21-27(53)20-45-7-11-56-12-8-46-34-16-24-13-25(35(44)54)19-47-36(24)49(34)9-10-51/h3-4,10,13-19,27,45-46,52-53H,5-9,11-12,20-22H2,1-2H3,(H2,44,54)(H,48,55)/t27-/m0/s1.

What are the key properties of 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 807.83 g/mol, XLogP of 3.77, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 175935160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).