[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol

C29H39ClFN5OSi — CID 66970959

About [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol

[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol (PubChem CID 66970959) has the molecular formula C29H39ClFN5OSi and a molecular weight of 556.20 g/mol. Its IUPAC name is [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol.

Molecular Properties

• Compound Name: [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol
• PubChem CID: 66970959
• Molecular Formula: C29H39ClFN5OSi
• Molecular Weight: 556.20 g/mol
• Exact Mass: 555.26
• IUPAC Name: [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol
• SMILES: CCn1nc(NCc2ccc(F)cc2)cc1C(O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2ncc(Cl)cc12
• InChI: InChI=1S/C29H39ClFN5OSi/c1-8-35-26(14-27(34-35)32-15-21-9-11-23(31)12-10-21)28(37)25-17-36(29-24(25)13-22(30)16-33-29)38(18(2)3,19(4)5)20(6)7/h9-14,16-20,28,37H,8,15H2,1-7H3,(H,32,34)
• InChIKey: FRMDGDNYOHZPOK-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 67.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.20
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol?

The IUPAC name of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol (CID 66970959) is [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol.

What is the SMILES notation for [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol?

The canonical SMILES for [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol is CCn1nc(NCc2ccc(F)cc2)cc1C(O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2ncc(Cl)cc12.

What is the InChIKey of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol?

The InChIKey is FRMDGDNYOHZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN5OSi/c1-8-35-26(14-27(34-35)32-15-21-9-11-23(31)12-10-21)28(37)25-17-36(29-24(25)13-22(30)16-33-29)38(18(2)3,19(4)5)20(6)7/h9-14,16-20,28,37H,8,15H2,1-7H3,(H,32,34).

What are the key properties of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol?

[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol has a molecular weight of 556.20 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol is sourced from PubChem (CID 66970959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).