[5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone

C28H22F3N5OS — CID 123808842

About [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone

[5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone (PubChem CID 123808842) has the molecular formula C28H22F3N5OS and a molecular weight of 533.58 g/mol. Its IUPAC name is [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone.

Molecular Properties

• Compound Name: [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone
• PubChem CID: 123808842
• Molecular Formula: C28H22F3N5OS
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.15
• IUPAC Name: [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone
• SMILES: [H]/N=C(\C)c1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSC5=CC(F)=CCC5)c4F)c3c2)ccc1N
• InChI: InChI=1S/C28H22F3N5OS/c1-14(32)19-9-15(5-7-23(19)33)16-10-20-21(13-35-28(20)34-12-16)27(37)25-22(30)6-8-24(26(25)31)36-38-18-4-2-3-17(29)11-18/h3,5-13,32,36H,2,4,33H2,1H3,(H,34,35)/b32-14+
• InChIKey: ZVIJYARGQCOKOD-HIWRWHBISA-N
• XLogP: 7.30
• TPSA: 107.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone (CID 123808842) is [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone.

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

The canonical SMILES for [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone is [H]/N=C(\C)c1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSC5=CC(F)=CCC5)c4F)c3c2)ccc1N.

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

The InChIKey is ZVIJYARGQCOKOD-HIWRWHBISA-N. The full InChI is InChI=1S/C28H22F3N5OS/c1-14(32)19-9-15(5-7-23(19)33)16-10-20-21(13-35-28(20)34-12-16)27(37)25-22(30)6-8-24(26(25)31)36-38-18-4-2-3-17(29)11-18/h3,5-13,32,36H,2,4,33H2,1H3,(H,34,35)/b32-14+.

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

[5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone has a molecular weight of 533.58 g/mol, XLogP of 7.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-3-ethanimidoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone is sourced from PubChem (CID 123808842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).