4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

C25H22F3N5O2 — CID 118046103

About 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (PubChem CID 118046103) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
• PubChem CID: 118046103
• Molecular Formula: C25H22F3N5O2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.17
• IUPAC Name: 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
• SMILES: Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4cc(F)cc(CF)c4)c(F)c3)c2)cn1
• InChI: InChI=1S/C25H22F3N5O2/c1-33-12-18(11-31-33)17-7-21(24(29)30-10-17)15-2-3-20(22(28)8-15)25(35)32-23(13-34)16-4-14(9-26)5-19(27)6-16/h2-8,10-12,23,34H,9,13H2,1H3,(H2,29,30)(H,32,35)
• InChIKey: UNNKJNLMCQNJOY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (CID 118046103) is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4cc(F)cc(CF)c4)c(F)c3)c2)cn1.

What is the InChIKey of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

The InChIKey is UNNKJNLMCQNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-33-12-18(11-31-33)17-7-21(24(29)30-10-17)15-2-3-20(22(28)8-15)25(35)32-23(13-34)16-4-14(9-26)5-19(27)6-16/h2-8,10-12,23,34H,9,13H2,1H3,(H2,29,30)(H,32,35).

What are the key properties of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide has a molecular weight of 481.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118046103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).