4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C25H24FN5O2 — CID 118046570

About 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046570) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
• PubChem CID: 118046570
• Molecular Formula: C25H24FN5O2
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.19
• IUPAC Name: 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
• SMILES: Cc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)n1C
• InChI: InChI=1S/C25H24FN5O2/c1-15-28-13-23(31(15)2)18-10-20(24(27)29-12-18)17-8-9-19(21(26)11-17)25(33)30-22(14-32)16-6-4-3-5-7-16/h3-13,22,32H,14H2,1-2H3,(H2,27,29)(H,30,33)/t22-/m1/s1
• InChIKey: DEPPPFZAEQNYEJ-JOCHJYFZSA-N
• XLogP: 3.64
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?

The IUPAC name of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046570) is 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

What is the SMILES notation for 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?

The canonical SMILES for 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Cc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)n1C.

What is the InChIKey of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?

The InChIKey is DEPPPFZAEQNYEJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-28-13-23(31(15)2)18-10-20(24(27)29-12-18)17-8-9-19(21(26)11-17)25(33)30-22(14-32)16-6-4-3-5-7-16/h3-13,22,32H,14H2,1-2H3,(H2,27,29)(H,30,33)/t22-/m1/s1.

What are the key properties of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?

4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).