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

C24H23F3N4O2S — CID 93304979

IUPAC2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(F)cc1F)SCC(=O)N2CC(N)=O
InChIInChI=1S/C24H23F3N4O2S/c1-24(2,3)22-20-21(16-9-6-14(26)10-17(16)27)34-12-19(33)30(11-18(28)32)23(20)31(29-22)15-7-4-13(25)5-8-15/h4-10,21H,11-12H2,1-3H3,(H2,28,32)/t21-/m1/s1
InChIKeyMLWIMADMILGUBB-OAQYLSRUSA-N
MW488.54 g/mol
LogP4.24
Rot. Bonds4

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

2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 93304979) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
PubChem CID93304979
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(F)cc1F)SCC(=O)N2CC(N)=O
InChIInChI=1S/C24H23F3N4O2S/c1-24(2,3)22-20-21(16-9-6-14(26)10-17(16)27)34-12-19(33)30(11-18(28)32)23(20)31(29-22)15-7-4-13(25)5-8-15/h4-10,21H,11-12H2,1-3H3,(H2,28,32)/t21-/m1/s1
InChIKeyMLWIMADMILGUBB-OAQYLSRUSA-N
XLogP4.24
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The IUPAC name of 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 93304979) is 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.
What is the SMILES notation for 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The canonical SMILES for 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(F)cc1F)SCC(=O)N2CC(N)=O.
What is the InChIKey of 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The InChIKey is MLWIMADMILGUBB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-24(2,3)22-20-21(16-9-6-14(26)10-17(16)27)34-12-19(33)30(11-18(28)32)23(20)31(29-22)15-7-4-13(25)5-8-15/h4-10,21H,11-12H2,1-3H3,(H2,28,32)/t21-/m1/s1.
What are the key properties of 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 93304979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).