(3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C18H21FN6O2S — CID 146607446

About (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607446) has the molecular formula C18H21FN6O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 146607446
• Molecular Formula: C18H21FN6O2S
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.14
• IUPAC Name: (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: [H]N=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
• InChI: InChI=1S/C18H21FN6O2S/c1-10(2)14-5-4-13-15(28(21,27)24-14)9-25(3)17(13)18(26)23-11-6-12(8-20)22-16(19)7-11/h6-7,9-10,14H,4-5H2,1-3H3,(H2,21,24,27)(H,22,23,26)/t14-,28?/m1/s1
• InChIKey: LJRXXWYZPQEACT-JZNOQINNSA-N
• XLogP: 2.56
• TPSA: 123.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.56
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 (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607446) is (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1.

What is the InChIKey of (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is LJRXXWYZPQEACT-JZNOQINNSA-N. The full InChI is InChI=1S/C18H21FN6O2S/c1-10(2)14-5-4-13-15(28(21,27)24-14)9-25(3)17(13)18(26)23-11-6-12(8-20)22-16(19)7-11/h6-7,9-10,14H,4-5H2,1-3H3,(H2,21,24,27)(H,22,23,26)/t14-,28?/m1/s1.

What are the key properties of (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).