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

C29H39ClFN5OSi — CID 90708891

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

[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol (PubChem CID 90708891) has the molecular formula C29H39ClFN5OSi and a molecular weight of 556.20 g/mol. Its IUPAC name is [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol.

Molecular Properties

• Compound Name: [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol
• PubChem CID: 90708891
• Molecular Formula: C29H39ClFN5OSi
• Molecular Weight: 556.20 g/mol
• Exact Mass: 555.26
• IUPAC Name: [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol
• SMILES: CCn1nc(NCc2ccc(F)cc2)cc1C(O)c1c[nH]c2ncc(Cl)c([Si](C(C)C)(C(C)C)C(C)C)c12
• InChI: InChI=1S/C29H39ClFN5OSi/c1-8-36-24(13-25(35-36)32-14-20-9-11-21(31)12-10-20)27(37)22-15-33-29-26(22)28(23(30)16-34-29)38(17(2)3,18(4)5)19(6)7/h9-13,15-19,27,37H,8,14H2,1-7H3,(H,32,35)(H,33,34)
• InChIKey: QTWUABJIHAVTSX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 78.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.20
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol (CID 90708891) is [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol.

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

The canonical SMILES for [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol is CCn1nc(NCc2ccc(F)cc2)cc1C(O)c1c[nH]c2ncc(Cl)c([Si](C(C)C)(C(C)C)C(C)C)c12.

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

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

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

[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[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 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanol is sourced from PubChem (CID 90708891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).