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]acetic acid

C29H27F2N5O6 — CID 118615258

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]acetic acid

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]acetic acid (PubChem CID 118615258) has the molecular formula C29H27F2N5O6 and a molecular weight of 579.56 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]acetic acid.

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]acetic acid
• PubChem CID: 118615258
• Molecular Formula: C29H27F2N5O6
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.19
• 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]acetic acid
• SMILES: COc1cc2c(cc1-c1cnn(CC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C29H27F2N5O6/c1-29(2)15-41-5-4-35(29)28(39)26-22-14-42-24-10-23(40-3)20(16-11-32-34(12-16)13-25(37)38)9-21(24)27(22)36(33-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H,37,38)
• InChIKey: HDHVAANAHIEUEP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 120.94 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	579.56
LogP ≤ 5	3.92
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]acetic acid?

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]acetic acid (CID 118615258) 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]acetic acid.

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]acetic acid?

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]acetic acid is COc1cc2c(cc1-c1cnn(CC(=O)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]acetic acid?

The InChIKey is HDHVAANAHIEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O6/c1-29(2)15-41-5-4-35(29)28(39)26-22-14-42-24-10-23(40-3)20(16-11-32-34(12-16)13-25(37)38)9-21(24)27(22)36(33-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H,37,38).

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]acetic acid?

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]acetic acid has a molecular weight of 579.56 g/mol, XLogP of 3.92, 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]acetic acid is sourced from PubChem (CID 118615258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).