1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea

C23H29ClF2N4O4SSi — CID 175772981

About 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea (PubChem CID 175772981) has the molecular formula C23H29ClF2N4O4SSi and a molecular weight of 559.11 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-[(2R)-2,3-dihydroxypropyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea
• PubChem CID: 175772981
• Molecular Formula: C23H29ClF2N4O4SSi
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.13
• IUPAC Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC(=S)NC[C@@H](O)CO)cc3F)ccnc21
• InChI: InChI=1S/C23H29ClF2N4O4SSi/c1-36(2,3)7-6-33-13-30-11-16(24)20-19(4-5-27-22(20)30)34-21-17(25)8-14(9-18(21)26)29-23(35)28-10-15(32)12-31/h4-5,8-9,11,15,31-32H,6-7,10,12-13H2,1-3H3,(H2,28,29,35)/t15-/m1/s1
• InChIKey: SYRLJAXHTONGJP-OAHLLOKOSA-N
• XLogP: 4.71
• TPSA: 100.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
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-[(2R)-2,3-dihydroxypropyl]thiourea?

The IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea (CID 175772981) is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]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-[(2R)-2,3-dihydroxypropyl]thiourea?

The canonical SMILES for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea is C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC(=S)NC[C@@H](O)CO)cc3F)ccnc21.

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

The InChIKey is SYRLJAXHTONGJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29ClF2N4O4SSi/c1-36(2,3)7-6-33-13-30-11-16(24)20-19(4-5-27-22(20)30)34-21-17(25)8-14(9-18(21)26)29-23(35)28-10-15(32)12-31/h4-5,8-9,11,15,31-32H,6-7,10,12-13H2,1-3H3,(H2,28,29,35)/t15-/m1/s1.

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-[(2R)-2,3-dihydroxypropyl]thiourea?

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(2R)-2,3-dihydroxypropyl]thiourea has a molecular weight of 559.11 g/mol, XLogP of 4.71, 11 rotatable bonds, 4 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-[(2R)-2,3-dihydroxypropyl]thiourea is sourced from PubChem (CID 175772981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).