N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide

C28H35FN4O6 — CID 98344460

About N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide

N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 98344460) has the molecular formula C28H35FN4O6 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 98344460
• Molecular Formula: C28H35FN4O6
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C28H35FN4O6/c1-36-19-28(35)32(11-10-31-12-14-39-15-13-31)18-27(34)33-25(22-16-20(37-2)8-9-26(22)38-3)17-24(30-33)21-6-4-5-7-23(21)29/h4-9,16,25H,10-15,17-19H2,1-3H3/t25-/m1/s1
• InChIKey: SQGHHEAQBRRGER-RUZDIDTESA-N
• XLogP: 2.33
• TPSA: 93.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide (CID 98344460) is N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide is COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is SQGHHEAQBRRGER-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35FN4O6/c1-36-19-28(35)32(11-10-31-12-14-39-15-13-31)18-27(34)33-25(22-16-20(37-2)8-9-26(22)38-3)17-24(30-33)21-6-4-5-7-23(21)29/h4-9,16,25H,10-15,17-19H2,1-3H3/t25-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide?

N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 542.61 g/mol, XLogP of 2.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 98344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).