1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea

C28H30F2N4O5S — CID 137361999

About 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea

1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea (PubChem CID 137361999) has the molecular formula C28H30F2N4O5S and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea
• PubChem CID: 137361999
• Molecular Formula: C28H30F2N4O5S
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.19
• IUPAC Name: 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea
• SMILES: COCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2c(CC(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
• InChI: InChI=1S/C28H30F2N4O5S/c1-17(2)13-19-16-34(40(36,37)21-7-5-18(3)6-8-21)27-25(19)24(9-10-31-27)39-26-22(29)14-20(15-23(26)30)33-28(35)32-11-12-38-4/h5-10,14-17H,11-13H2,1-4H3,(H2,32,33,35)
• InChIKey: LXEFECPSDJGACT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea?

The IUPAC name of 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea (CID 137361999) is 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea.

What is the SMILES notation for 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea?

The canonical SMILES for 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2c(CC(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1.

What is the InChIKey of 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea?

The InChIKey is LXEFECPSDJGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O5S/c1-17(2)13-19-16-34(40(36,37)21-7-5-18(3)6-8-21)27-25(19)24(9-10-31-27)39-26-22(29)14-20(15-23(26)30)33-28(35)32-11-12-38-4/h5-10,14-17H,11-13H2,1-4H3,(H2,32,33,35).

What are the key properties of 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea?

1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea has a molecular weight of 572.63 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 137361999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).