2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid

C34H28N4O5 — CID 67497625

About 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid

2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid (PubChem CID 67497625) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid
• PubChem CID: 67497625
• Molecular Formula: C34H28N4O5
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H28N4O5/c39-32(40)20-38-31(19-30(37-38)23-14-16-35-17-15-23)36-33(41)28(18-22-8-2-1-3-9-22)34(42)43-21-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-17,19,28-29H,18,20-21H2,(H,36,41)(H,39,40)
• InChIKey: BOXCFLYDTMWRLG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?

The IUPAC name of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid (CID 67497625) is 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?

The InChIKey is BOXCFLYDTMWRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5/c39-32(40)20-38-31(19-30(37-38)23-14-16-35-17-15-23)36-33(41)28(18-22-8-2-1-3-9-22)34(42)43-21-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-17,19,28-29H,18,20-21H2,(H,36,41)(H,39,40).

What are the key properties of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?

2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid has a molecular weight of 572.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 67497625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).