4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide

C25H24FN5O4S — CID 118045576

About 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide

4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045576) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
• PubChem CID: 118045576
• Molecular Formula: C25H24FN5O4S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.15
• IUPAC Name: 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
• SMILES: Cn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1
• InChI: InChI=1S/C25H24FN5O4S/c1-31-23(8-9-29-31)17-11-20(24(27)28-13-17)15-6-7-19(21(26)12-15)25(33)30-22(14-32)16-4-3-5-18(10-16)36(2,34)35/h3-13,22,32H,14H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m1/s1
• InChIKey: YTSVJXLDZGLPGE-JOCHJYFZSA-N
• XLogP: 2.74
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide (CID 118045576) is 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide.

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

The canonical SMILES for 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide is Cn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1.

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

The InChIKey is YTSVJXLDZGLPGE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-31-23(8-9-29-31)17-11-20(24(27)28-13-17)15-6-7-19(21(26)12-15)25(33)30-22(14-32)16-4-3-5-18(10-16)36(2,34)35/h3-13,22,32H,14H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m1/s1.

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

4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 509.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).