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

C28H32F2N4O2S — CID 93142986

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

N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 93142986) has the molecular formula C28H32F2N4O2S and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 93142986
• Molecular Formula: C28H32F2N4O2S
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.22
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)CN1C(=O)CS[C@H](c2cccc(F)c2)c2c(C(C)(C)C)nn(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C28H32F2N4O2S/c1-6-17(2)31-22(35)15-33-23(36)16-37-25(18-8-7-9-20(30)14-18)24-26(28(3,4)5)32-34(27(24)33)21-12-10-19(29)11-13-21/h7-14,17,25H,6,15-16H2,1-5H3,(H,31,35)/t17-,25+/m0/s1
• InChIKey: IQCSLBURQPUCSV-SSOJOUAXSA-N
• XLogP: 5.53
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 93142986) is N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is CC[C@H](C)NC(=O)CN1C(=O)CS[C@H](c2cccc(F)c2)c2c(C(C)(C)C)nn(-c3ccc(F)cc3)c21.

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

The InChIKey is IQCSLBURQPUCSV-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H32F2N4O2S/c1-6-17(2)31-22(35)15-33-23(36)16-37-25(18-8-7-9-20(30)14-18)24-26(28(3,4)5)32-34(27(24)33)21-12-10-19(29)11-13-21/h7-14,17,25H,6,15-16H2,1-5H3,(H,31,35)/t17-,25+/m0/s1.

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

N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 526.65 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 93142986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).