N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide

C27H31FN4O3 — CID 126627211

About N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide

N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide (PubChem CID 126627211) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 126627211
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide
• SMILES: CC(C=O)C[C@H](NC(=O)c1ccc(-c2ccn(C)n2)cc1)C(=O)NC(C)(C)Cc1ccc(F)cc1
• InChI: InChI=1S/C27H31FN4O3/c1-18(17-33)15-24(26(35)30-27(2,3)16-19-5-11-22(28)12-6-19)29-25(34)21-9-7-20(8-10-21)23-13-14-32(4)31-23/h5-14,17-18,24H,15-16H2,1-4H3,(H,29,34)(H,30,35)/t18?,24-/m0/s1
• InChIKey: XLGNWLVSZFABJG-LUTIACGYSA-N
• XLogP: 3.69
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide (CID 126627211) is N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide is CC(C=O)C[C@H](NC(=O)c1ccc(-c2ccn(C)n2)cc1)C(=O)NC(C)(C)Cc1ccc(F)cc1.

What is the InChIKey of N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is XLGNWLVSZFABJG-LUTIACGYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18(17-33)15-24(26(35)30-27(2,3)16-19-5-11-22(28)12-6-19)29-25(34)21-9-7-20(8-10-21)23-13-14-32(4)31-23/h5-14,17-18,24H,15-16H2,1-4H3,(H,29,34)(H,30,35)/t18?,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide?

N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 478.57 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 126627211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).