2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide

C29H28F2N6O5S — CID 118615746

About 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide

2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide (PubChem CID 118615746) has the molecular formula C29H28F2N6O5S and a molecular weight of 610.64 g/mol. Its IUPAC name is 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide
• PubChem CID: 118615746
• Molecular Formula: C29H28F2N6O5S
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.18
• IUPAC Name: 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(cc1-c1cnn(CC(N)=O)c1)-c1c(c(C(=O)N3CCS(=O)CC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C29H28F2N6O5S/c1-29(2)15-43(40)5-4-36(29)28(39)26-22-14-42-24-10-23(41-3)20(16-11-33-35(12-16)13-25(32)38)9-21(24)27(22)37(34-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H2,32,38)
• InChIKey: UWDSPYKSCVEXSF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 134.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?

The IUPAC name of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide (CID 118615746) is 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide.

What is the SMILES notation for 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?

The canonical SMILES for 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide is COc1cc2c(cc1-c1cnn(CC(N)=O)c1)-c1c(c(C(=O)N3CCS(=O)CC3(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?

The InChIKey is UWDSPYKSCVEXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O5S/c1-29(2)15-43(40)5-4-36(29)28(39)26-22-14-42-24-10-23(41-3)20(16-11-33-35(12-16)13-25(32)38)9-21(24)27(22)37(34-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H2,32,38).

What are the key properties of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?

2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide has a molecular weight of 610.64 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 118615746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).