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

C24H29ClF2N4O4Si — CID 157126658

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

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea (PubChem CID 157126658) has the molecular formula C24H29ClF2N4O4Si and a molecular weight of 539.06 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-[(3R)-oxolan-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea
• PubChem CID: 157126658
• Molecular Formula: C24H29ClF2N4O4Si
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.16
• IUPAC Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC(=O)N[C@@H]4CCOC4)cc3F)ccnc21
• InChI: InChI=1S/C24H29ClF2N4O4Si/c1-36(2,3)9-8-34-14-31-12-17(25)21-20(4-6-28-23(21)31)35-22-18(26)10-16(11-19(22)27)30-24(32)29-15-5-7-33-13-15/h4,6,10-12,15H,5,7-9,13-14H2,1-3H3,(H2,29,30,32)/t15-/m1/s1
• InChIKey: AIOUTJDFFMEEFK-OAHLLOKOSA-N
• XLogP: 5.98
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea (CID 157126658) is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea.

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-[(3R)-oxolan-3-yl]urea?

The canonical SMILES for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea is C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC(=O)N[C@@H]4CCOC4)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-[(3R)-oxolan-3-yl]urea?

The InChIKey is AIOUTJDFFMEEFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29ClF2N4O4Si/c1-36(2,3)9-8-34-14-31-12-17(25)21-20(4-6-28-23(21)31)35-22-18(26)10-16(11-19(22)27)30-24(32)29-15-5-7-33-13-15/h4,6,10-12,15H,5,7-9,13-14H2,1-3H3,(H2,29,30,32)/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-[(3R)-oxolan-3-yl]urea?

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea has a molecular weight of 539.06 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 157126658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).