[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H24F3N3O4S — CID 143712146

About [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 143712146) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 143712146
• Molecular Formula: C24H24F3N3O4S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.14
• IUPAC Name: [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(C)(O)C4=CC=C(F)CC4)c3F)c2c1
• InChI: InChI=1S/C24H24F3N3O4S/c1-33-9-10-34-15-11-17-18(13-29-24(17)28-12-15)23(31)21-19(26)7-8-20(22(21)27)30-35(2,32)16-5-3-14(25)4-6-16/h3,5,7-8,11-13,30,32H,4,6,9-10H2,1-2H3,(H,28,29)
• InChIKey: IMMBGHVNYABTIW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 143712146) is [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(C)(O)C4=CC=C(F)CC4)c3F)c2c1.

What is the InChIKey of [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is IMMBGHVNYABTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-33-9-10-34-15-11-17-18(13-29-24(17)28-12-15)23(31)21-19(26)7-8-20(22(21)27)30-35(2,32)16-5-3-14(25)4-6-16/h3,5,7-8,11-13,30,32H,4,6,9-10H2,1-2H3,(H,28,29).

What are the key properties of [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 507.53 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 143712146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).