4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

C25H21F4N5O2 — CID 118045484

About 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045484) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
• PubChem CID: 118045484
• Molecular Formula: C25H21F4N5O2
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.16
• IUPAC Name: 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
• SMILES: Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1
• InChI: InChI=1S/C25H21F4N5O2/c1-34-11-17(10-32-34)16-7-20(24(30)31-9-16)13-2-3-19(21(27)8-13)25(36)33-22(12-35)14-4-15(23(28)29)6-18(26)5-14/h2-11,22-23,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1
• InChIKey: ROKKQYBGXHOWFS-JOCHJYFZSA-N
• XLogP: 4.41
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	4.41
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]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?

The IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118045484) is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1.

What is the InChIKey of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?

The InChIKey is ROKKQYBGXHOWFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-34-11-17(10-32-34)16-7-20(24(30)31-9-16)13-2-3-19(21(27)8-13)25(36)33-22(12-35)14-4-15(23(28)29)6-18(26)5-14/h2-11,22-23,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1.

What are the key properties of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 499.47 g/mol, XLogP of 4.41, 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]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).