ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate

C29H25F4N5O5 — CID 129065000

About ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate

ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate (PubChem CID 129065000) has the molecular formula C29H25F4N5O5 and a molecular weight of 599.54 g/mol. Its IUPAC name is ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate
• PubChem CID: 129065000
• Molecular Formula: C29H25F4N5O5
• Molecular Weight: 599.54 g/mol
• Exact Mass: 599.18
• IUPAC Name: ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate
• SMILES: CCOC(=O)C(C(C)=O)c1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1
• InChI: InChI=1S/C29H25F4N5O5/c1-4-43-28(42)24(15(2)40)26-34-13-23(25(36-26)17-8-6-5-7-16(17)14-39)35-27(41)19-11-18(22-9-10-38(3)37-22)20(12-21(19)30)29(31,32)33/h5-13,24,39H,4,14H2,1-3H3,(H,35,41)
• InChIKey: APHLQJFJWZMLLP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate?

The IUPAC name of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate (CID 129065000) is ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate.

What is the SMILES notation for ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate?

The canonical SMILES for ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1.

What is the InChIKey of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate?

The InChIKey is APHLQJFJWZMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O5/c1-4-43-28(42)24(15(2)40)26-34-13-23(25(36-26)17-8-6-5-7-16(17)14-39)35-27(41)19-11-18(22-9-10-38(3)37-22)20(12-21(19)30)29(31,32)33/h5-13,24,39H,4,14H2,1-3H3,(H,35,41).

What are the key properties of ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate?

ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate has a molecular weight of 599.54 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]-3-oxobutanoate is sourced from PubChem (CID 129065000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).