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

C26H23F4N5O2 — CID 118046995

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

4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (PubChem CID 118046995) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
• PubChem CID: 118046995
• Molecular Formula: C26H23F4N5O2
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.18
• IUPAC Name: 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
• SMILES: Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)NC(CO)c3cccc(CF)c3)c(F)c2)c1
• InChI: InChI=1S/C26H23F4N5O2/c1-14-21(12-35(34-14)26(29)30)18-8-20(24(31)32-11-18)16-5-6-19(22(28)9-16)25(37)33-23(13-36)17-4-2-3-15(7-17)10-27/h2-9,11-12,23,26,36H,10,13H2,1H3,(H2,31,32)(H,33,37)
• InChIKey: WYYYOGGCUNBDBQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (CID 118046995) is 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

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

The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)NC(CO)c3cccc(CF)c3)c(F)c2)c1.

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

The InChIKey is WYYYOGGCUNBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-14-21(12-35(34-14)26(29)30)18-8-20(24(31)32-11-18)16-5-6-19(22(28)9-16)25(37)33-23(13-36)17-4-2-3-15(7-17)10-27/h2-9,11-12,23,26,36H,10,13H2,1H3,(H2,31,32)(H,33,37).

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

4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide has a molecular weight of 513.50 g/mol, XLogP of 4.97, 8 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-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118046995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).