2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid

C30H30FN5O7 — CID 118615557

About 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid

2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid (PubChem CID 118615557) has the molecular formula C30H30FN5O7 and a molecular weight of 591.60 g/mol. Its IUPAC name is 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 118615557
• Molecular Formula: C30H30FN5O7
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.21
• IUPAC Name: 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
• SMILES: COc1cc(F)cc(-n2nc(C(=O)N3CCOCC3(C)C)c3c2-c2cc(-c4cnn(CC(=O)O)c4)c(OC)cc2OC3)c1
• InChI: InChI=1S/C30H30FN5O7/c1-30(2)16-42-6-5-35(30)29(39)27-23-15-43-25-11-24(41-4)21(17-12-32-34(13-17)14-26(37)38)10-22(25)28(23)36(33-27)19-7-18(31)8-20(9-19)40-3/h7-13H,5-6,14-16H2,1-4H3,(H,37,38)
• InChIKey: JPKJNSFIMZQWIY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 130.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid (CID 118615557) is 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid is COc1cc(F)cc(-n2nc(C(=O)N3CCOCC3(C)C)c3c2-c2cc(-c4cnn(CC(=O)O)c4)c(OC)cc2OC3)c1.

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

The InChIKey is JPKJNSFIMZQWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O7/c1-30(2)16-42-6-5-35(30)29(39)27-23-15-43-25-11-24(41-4)21(17-12-32-34(13-17)14-26(37)38)10-22(25)28(23)36(33-27)19-7-18(31)8-20(9-19)40-3/h7-13H,5-6,14-16H2,1-4H3,(H,37,38).

What are the key properties of 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid has a molecular weight of 591.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3,3-dimethylmorpholine-4-carbonyl)-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118615557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).