2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide

C31H32FN5O2S — CID 98150640

About 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 98150640) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 98150640
• Molecular Formula: C31H32FN5O2S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H32FN5O2S/c1-20-11-13-24(14-12-20)37-30-27(29(35-37)31(2,3)4)28(21-8-7-9-22(32)16-21)40-19-26(39)36(30)18-25(38)34-17-23-10-5-6-15-33-23/h5-16,28H,17-19H2,1-4H3,(H,34,38)/t28-/m1/s1
• InChIKey: AXRNGJAMHUYCNT-MUUNZHRXSA-N
• XLogP: 5.50
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 98150640) is 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@@H]3c2cccc(F)c2)cc1.

What is the InChIKey of 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is AXRNGJAMHUYCNT-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-20-11-13-24(14-12-20)37-30-27(29(35-37)31(2,3)4)28(21-8-7-9-22(32)16-21)40-19-26(39)36(30)18-25(38)34-17-23-10-5-6-15-33-23/h5-16,28H,17-19H2,1-4H3,(H,34,38)/t28-/m1/s1.

What are the key properties of 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?

2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 557.70 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 98150640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).