3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C19H21FN6O2S — CID 155426094

About 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 155426094) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 155426094
• Molecular Formula: C19H21FN6O2S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.14
• IUPAC Name: 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: [H]N=S1(=O)NC([C@@H](C)CC)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
• InChI: InChI=1S/C19H21FN6O2S/c1-4-11(2)15-6-5-14-16(29(22,28)25-15)10-26(3)18(14)19(27)24-12-7-13(9-21)23-17(20)8-12/h5-8,10-11,15H,4H2,1-3H3,(H2,22,25,28)(H,23,24,27)/t11-,15?,29?/m0/s1
• InChIKey: ZKNJTUQOVNGUDD-VMVJBKJCSA-N
• XLogP: 3.03
• TPSA: 123.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 155426094) is 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)NC([C@@H](C)CC)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1.

What is the InChIKey of 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is ZKNJTUQOVNGUDD-VMVJBKJCSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-4-11(2)15-6-5-14-16(29(22,28)25-15)10-26(3)18(14)19(27)24-12-7-13(9-21)23-17(20)8-12/h5-8,10-11,15H,4H2,1-3H3,(H2,22,25,28)(H,23,24,27)/t11-,15?,29?/m0/s1.

What are the key properties of 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 155426094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).