[3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C25H19F4N5OS — CID 123271693

About [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 123271693) has the molecular formula C25H19F4N5OS and a molecular weight of 513.52 g/mol. Its IUPAC name is [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 123271693
• Molecular Formula: C25H19F4N5OS
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.12
• IUPAC Name: [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: [H]/N=C(\C)C/C(=N\C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NSc4cc(F)ccc4F)c3F)c2c1
• InChI: InChI=1S/C25H19F4N5OS/c1-12(30)7-20(31-2)13-8-15-16(11-33-25(15)32-10-13)24(35)22-18(28)5-6-19(23(22)29)34-36-21-9-14(26)3-4-17(21)27/h3-6,8-11,30,34H,7H2,1-2H3,(H,32,33)/b30-12+,31-20+
• InChIKey: IRMDFXAXYXWMLF-DHGRRUOGSA-N
• XLogP: 6.32
• TPSA: 93.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	6.32
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 [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 123271693) is [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is [H]/N=C(\C)C/C(=N\C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NSc4cc(F)ccc4F)c3F)c2c1.

What is the InChIKey of [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is IRMDFXAXYXWMLF-DHGRRUOGSA-N. The full InChI is InChI=1S/C25H19F4N5OS/c1-12(30)7-20(31-2)13-8-15-16(11-33-25(15)32-10-13)24(35)22-18(28)5-6-19(23(22)29)34-36-21-9-14(26)3-4-17(21)27/h3-6,8-11,30,34H,7H2,1-2H3,(H,32,33)/b30-12+,31-20+.

What are the key properties of [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 513.52 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[5-[C-(2-iminopropyl)-N-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 123271693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).