(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C26H25FN6O2S — CID 154991277

About (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154991277) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 154991277
• Molecular Formula: C26H25FN6O2S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: [H]N=S1(=O)N[C@H](Cc2ccc3c(c2)CCC=C3)CCc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
• InChI: InChI=1S/C26H25FN6O2S/c1-33-15-23-22(25(33)26(34)31-20-12-21(14-28)30-24(27)13-20)9-8-19(32-36(23,29)35)11-16-6-7-17-4-2-3-5-18(17)10-16/h2,4,6-7,10,12-13,15,19H,3,5,8-9,11H2,1H3,(H2,29,32,35)(H,30,31,34)/t19-,36?/m0/s1
• InChIKey: DIPSQTIHTVTKME-VPTCXKPOSA-N
• XLogP: 4.11
• TPSA: 123.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.11
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 (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154991277) is (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@H](Cc2ccc3c(c2)CCC=C3)CCc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1.

What is the InChIKey of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is DIPSQTIHTVTKME-VPTCXKPOSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-33-15-23-22(25(33)26(34)31-20-12-21(14-28)30-24(27)13-20)9-8-19(32-36(23,29)35)11-16-6-7-17-4-2-3-5-18(17)10-16/h2,4,6-7,10,12-13,15,19H,3,5,8-9,11H2,1H3,(H2,29,32,35)(H,30,31,34)/t19-,36?/m0/s1.

What are the key properties of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154991277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).