[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H18F3N5OS — CID 123598568

About [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 123598568) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 123598568
• Molecular Formula: C24H18F3N5OS
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.12
• IUPAC Name: [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: [H]/N=C(\C/C=N/C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NSc4cccc(F)c4)c3F)c2c1
• InChI: InChI=1S/C24H18F3N5OS/c1-29-8-7-19(28)13-9-16-17(12-31-24(16)30-11-13)23(33)21-18(26)5-6-20(22(21)27)32-34-15-4-2-3-14(25)10-15/h2-6,8-12,28,32H,7H2,1H3,(H,30,31)/b28-19+,29-8+
• InChIKey: SSKQPZJCFAFNRY-ZECHUKQQSA-N
• XLogP: 5.79
• TPSA: 93.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 123598568) is [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is [H]/N=C(\C/C=N/C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NSc4cccc(F)c4)c3F)c2c1.

What is the InChIKey of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is SSKQPZJCFAFNRY-ZECHUKQQSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c1-29-8-7-19(28)13-9-16-17(12-31-24(16)30-11-13)23(33)21-18(26)5-6-20(22(21)27)32-34-15-4-2-3-14(25)10-15/h2-6,8-12,28,32H,7H2,1H3,(H,30,31)/b28-19+,29-8+.

What are the key properties of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 481.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(3-methyliminopropanimidoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 123598568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).