tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C26H37BrF2N6O3Si — CID 155627912

About tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155627912) has the molecular formula C26H37BrF2N6O3Si and a molecular weight of 627.61 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155627912
• Molecular Formula: C26H37BrF2N6O3Si
• Molecular Weight: 627.61 g/mol
• Exact Mass: 626.18
• IUPAC Name: tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccnc3c2c(Br)c(-c2cnn(C(F)F)c2)n3COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C26H37BrF2N6O3Si/c1-26(2,3)38-25(36)33-11-9-32(10-12-33)19-7-8-30-23-20(19)21(27)22(18-15-31-35(16-18)24(28)29)34(23)17-37-13-14-39(4,5)6/h7-8,15-16,24H,9-14,17H2,1-6H3
• InChIKey: CXBICVWOHNTBFP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 77.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155627912) is tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc3c2c(Br)c(-c2cnn(C(F)F)c2)n3COCC[Si](C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is CXBICVWOHNTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BrF2N6O3Si/c1-26(2,3)38-25(36)33-11-9-32(10-12-33)19-7-8-30-23-20(19)21(27)22(18-15-31-35(16-18)24(28)29)34(23)17-37-13-14-39(4,5)6/h7-8,15-16,24H,9-14,17H2,1-6H3.

What are the key properties of tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 627.61 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155627912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).