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

C30H29F2N5O2S — CID 98150632

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

2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 98150632) has the molecular formula C30H29F2N5O2S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-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-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 98150632
• Molecular Formula: C30H29F2N5O2S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccccc1F)SCC(=O)N2CC(=O)NCc1ccccn1
• InChI: InChI=1S/C30H29F2N5O2S/c1-30(2,3)28-26-27(22-9-4-5-10-23(22)32)40-18-25(39)36(17-24(38)34-16-20-8-6-7-15-33-20)29(26)37(35-28)21-13-11-19(31)12-14-21/h4-15,27H,16-18H2,1-3H3,(H,34,38)/t27-/m0/s1
• InChIKey: ZHCRRBSVRBFPQC-MHZLTWQESA-N
• XLogP: 5.33
• 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	561.66
LogP ≤ 5	5.33
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-(2-fluorophenyl)-1-(4-fluorophenyl)-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-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 98150632) is 2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-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-(2-fluorophenyl)-1-(4-fluorophenyl)-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-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccccc1F)SCC(=O)N2CC(=O)NCc1ccccn1.

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

The InChIKey is ZHCRRBSVRBFPQC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29F2N5O2S/c1-30(2,3)28-26-27(22-9-4-5-10-23(22)32)40-18-25(39)36(17-24(38)34-16-20-8-6-7-15-33-20)29(26)37(35-28)21-13-11-19(31)12-14-21/h4-15,27H,16-18H2,1-3H3,(H,34,38)/t27-/m0/s1.

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

2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 561.66 g/mol, XLogP of 5.33, 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-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 98150632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).