[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium

C21H26F3N8O+ — CID 163913054

About [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium

[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium (PubChem CID 163913054) has the molecular formula C21H26F3N8O+ and a molecular weight of 463.49 g/mol. Its IUPAC name is [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium.

Molecular Properties

• Compound Name: [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
• PubChem CID: 163913054
• Molecular Formula: C21H26F3N8O+
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.22
• IUPAC Name: [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
• SMILES: [H]/N=C/C=N[NH2+]c1cccc(Nc2nc(NC3C(NC)CCCC3(F)F)c(F)cc2C(N)=O)c1
• InChI: InChI=1S/C21H25F3N8O/c1-27-16-6-3-7-21(23,24)17(16)30-20-15(22)11-14(18(26)33)19(31-20)29-12-4-2-5-13(10-12)32-28-9-8-25/h2,4-5,8-11,16-17,25,27,32H,3,6-7H2,1H3,(H2,26,33)(H2,29,30,31)/p+1/b25-8+,28-9?
• InChIKey: QTWDUQFYEQNTHR-MJQVKTKBSA-O
• XLogP: 2.08
• TPSA: 144.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium?

The IUPAC name of [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium (CID 163913054) is [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium.

What is the SMILES notation for [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium?

The canonical SMILES for [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium is [H]/N=C/C=N[NH2+]c1cccc(Nc2nc(NC3C(NC)CCCC3(F)F)c(F)cc2C(N)=O)c1.

What is the InChIKey of [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium?

The InChIKey is QTWDUQFYEQNTHR-MJQVKTKBSA-O. The full InChI is InChI=1S/C21H25F3N8O/c1-27-16-6-3-7-21(23,24)17(16)30-20-15(22)11-14(18(26)33)19(31-20)29-12-4-2-5-13(10-12)32-28-9-8-25/h2,4-5,8-11,16-17,25,27,32H,3,6-7H2,1H3,(H2,26,33)(H2,29,30,31)/p+1/b25-8+,28-9?.

What are the key properties of [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium?

[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium has a molecular weight of 463.49 g/mol, XLogP of 2.08, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium is sourced from PubChem (CID 163913054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).