3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one

C27H23ClFN3O3 — CID 167534603

About 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one

3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one (PubChem CID 167534603) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one
• PubChem CID: 167534603
• Molecular Formula: C27H23ClFN3O3
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.14
• IUPAC Name: 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one
• SMILES: CC(C)n1cc(C(=O)Cc2ccc(Oc3cccc(N)c3Cl)cn2)c(=O)c(-c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H23ClFN3O3/c1-16(2)32-14-21(17-6-8-18(29)9-7-17)27(34)22(15-32)24(33)12-19-10-11-20(13-31-19)35-25-5-3-4-23(30)26(25)28/h3-11,13-16H,12,30H2,1-2H3
• InChIKey: RXBVQNBOPFOLRS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one?

The IUPAC name of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one (CID 167534603) is 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one.

What is the SMILES notation for 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one?

The canonical SMILES for 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one is CC(C)n1cc(C(=O)Cc2ccc(Oc3cccc(N)c3Cl)cn2)c(=O)c(-c2ccc(F)cc2)c1.

What is the InChIKey of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one?

The InChIKey is RXBVQNBOPFOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c1-16(2)32-14-21(17-6-8-18(29)9-7-17)27(34)22(15-32)24(33)12-19-10-11-20(13-31-19)35-25-5-3-4-23(30)26(25)28/h3-11,13-16H,12,30H2,1-2H3.

What are the key properties of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one?

3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one has a molecular weight of 491.95 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one is sourced from PubChem (CID 167534603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).