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

C34H29F2N5O2S — CID 98150857

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

2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 98150857) has the molecular formula C34H29F2N5O2S and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 98150857
• Molecular Formula: C34H29F2N5O2S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@H]3c2ccc(F)cc2F)c(C)c1
• InChI: InChI=1S/C34H29F2N5O2S/c1-21-11-14-28(22(2)16-21)41-34-31(32(39-41)23-8-4-3-5-9-23)33(26-13-12-24(35)17-27(26)36)44-20-30(43)40(34)19-29(42)38-18-25-10-6-7-15-37-25/h3-17,33H,18-20H2,1-2H3,(H,38,42)/t33-/m0/s1
• InChIKey: IPRDWKBBETUYNM-XIFFEERXSA-N
• XLogP: 6.31
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 98150857) is 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@H]3c2ccc(F)cc2F)c(C)c1.

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

The InChIKey is IPRDWKBBETUYNM-XIFFEERXSA-N. The full InChI is InChI=1S/C34H29F2N5O2S/c1-21-11-14-28(22(2)16-21)41-34-31(32(39-41)23-8-4-3-5-9-23)33(26-13-12-24(35)17-27(26)36)44-20-30(43)40(34)19-29(42)38-18-25-10-6-7-15-37-25/h3-17,33H,18-20H2,1-2H3,(H,38,42)/t33-/m0/s1.

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

2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 609.70 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 98150857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).