4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile

C42H51N7O2Si — CID 176588958

About 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile

4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile (PubChem CID 176588958) has the molecular formula C42H51N7O2Si and a molecular weight of 717.02 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile
• PubChem CID: 176588958
• Molecular Formula: C42H51N7O2Si
• Molecular Weight: 717.02 g/mol
• Exact Mass: 716.41
• IUPAC Name: 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile
• SMILES: [2H]C([2H])([2H])n1ccnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)n(COCC[Si](C)(C)C)c3c2=O)c1
• InChI: InChI=1S/C42H51N7O2Si/c1-28-7-6-15-47(24-28)25-33-22-35-37(30-9-10-30)26-48(42(50)40(35)49(33)27-51-17-18-52(3,4)5)39-21-32(20-38(45-39)31-11-12-31)34-13-8-29(23-43)19-36(34)41-44-14-16-46(41)2/h8,13-14,16,19-22,26,28,30-31H,6-7,9-12,15,17-18,24-25,27H2,1-5H3/t28-/m0/s1/i2D3
• InChIKey: WEWJQYRCWIKJEC-NDLPZLIOSA-N
• XLogP: 8.43
• TPSA: 93.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.02
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile?

The IUPAC name of 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile (CID 176588958) is 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile.

What is the SMILES notation for 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile is [2H]C([2H])([2H])n1ccnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)n(COCC[Si](C)(C)C)c3c2=O)c1.

What is the InChIKey of 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile?

The InChIKey is WEWJQYRCWIKJEC-NDLPZLIOSA-N. The full InChI is InChI=1S/C42H51N7O2Si/c1-28-7-6-15-47(24-28)25-33-22-35-37(30-9-10-30)26-48(42(50)40(35)49(33)27-51-17-18-52(3,4)5)39-21-32(20-38(45-39)31-11-12-31)34-13-8-29(23-43)19-36(34)41-44-14-16-46(41)2/h8,13-14,16,19-22,26,28,30-31H,6-7,9-12,15,17-18,24-25,27H2,1-5H3/t28-/m0/s1/i2D3.

What are the key properties of 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile?

4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile has a molecular weight of 717.02 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-3-[1-(trideuteriomethyl)imidazol-2-yl]benzonitrile is sourced from PubChem (CID 176588958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).