1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea

C28H39ClF2N4O4SSi — CID 142518454

About 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea (PubChem CID 142518454) has the molecular formula C28H39ClF2N4O4SSi and a molecular weight of 629.25 g/mol. Its IUPAC name is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea
• PubChem CID: 142518454
• Molecular Formula: C28H39ClF2N4O4SSi
• Molecular Weight: 629.25 g/mol
• Exact Mass: 628.21
• IUPAC Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea
• SMILES: CC(C)OCC(C)(CO)CNC(=S)Nc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C28H39ClF2N4O4SSi/c1-18(2)38-16-28(3,15-36)14-33-27(40)34-19-11-21(30)25(22(31)12-19)39-23-7-8-32-26-24(23)20(29)13-35(26)17-37-9-10-41(4,5)6/h7-8,11-13,18,36H,9-10,14-17H2,1-6H3,(H2,33,34,40)
• InChIKey: BSFXJHMQMJEWDM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 89.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.25
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?

The IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea (CID 142518454) is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea.

What is the SMILES notation for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?

The canonical SMILES for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea is CC(C)OCC(C)(CO)CNC(=S)Nc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1.

What is the InChIKey of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?

The InChIKey is BSFXJHMQMJEWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClF2N4O4SSi/c1-18(2)38-16-28(3,15-36)14-33-27(40)34-19-11-21(30)25(22(31)12-19)39-23-7-8-32-26-24(23)20(29)13-35(26)17-37-9-10-41(4,5)6/h7-8,11-13,18,36H,9-10,14-17H2,1-6H3,(H2,33,34,40).

What are the key properties of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea?

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea has a molecular weight of 629.25 g/mol, XLogP of 6.78, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea is sourced from PubChem (CID 142518454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).