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

C29H28F2N6O5 — CID 118615587

About 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-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-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide (PubChem CID 118615587) has the molecular formula C29H28F2N6O5 and a molecular weight of 578.58 g/mol. Its IUPAC name is 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-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-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide
• PubChem CID: 118615587
• Molecular Formula: C29H28F2N6O5
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-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)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C29H28F2N6O5/c1-29(2)15-41-5-4-36(29)28(39)26-22-14-42-24-10-23(40-3)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: BZJLBBDJISFXGG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	3.32
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-dimethylmorpholine-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-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide (CID 118615587) is 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-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-dimethylmorpholine-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-dimethylmorpholine-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)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2.

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

The InChIKey is BZJLBBDJISFXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O5/c1-29(2)15-41-5-4-36(29)28(39)26-22-14-42-24-10-23(40-3)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-dimethylmorpholine-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-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide has a molecular weight of 578.58 g/mol, XLogP of 3.32, 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-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 118615587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).