(3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C24H27ClFN5O2S — CID 146607519

About (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607519) has the molecular formula C24H27ClFN5O2S and a molecular weight of 504.03 g/mol. Its IUPAC name is (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 146607519
• Molecular Formula: C24H27ClFN5O2S
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.16
• IUPAC Name: (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-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]([C@@H](C)CCc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1ccnc(Cl)c1
• InChI: InChI=1S/C24H27ClFN5O2S/c1-15(3-4-16-5-7-17(26)8-6-16)20-10-9-19-21(34(27,33)30-20)14-31(2)23(19)24(32)29-18-11-12-28-22(25)13-18/h5-8,11-15,20H,3-4,9-10H2,1-2H3,(H2,27,30,33)(H,28,29,32)/t15-,20+,34?/m0/s1
• InChIKey: JMJKELLKEYYSJH-RMQCIEDWSA-N
• XLogP: 4.96
• TPSA: 99.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607519) is (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

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

The canonical SMILES for (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-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]([C@@H](C)CCc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1ccnc(Cl)c1.

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

The InChIKey is JMJKELLKEYYSJH-RMQCIEDWSA-N. The full InChI is InChI=1S/C24H27ClFN5O2S/c1-15(3-4-16-5-7-17(26)8-6-16)20-10-9-19-21(34(27,33)30-20)14-31(2)23(19)24(32)29-18-11-12-28-22(25)13-18/h5-8,11-15,20H,3-4,9-10H2,1-2H3,(H2,27,30,33)(H,28,29,32)/t15-,20+,34?/m0/s1.

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

(3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 504.03 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).