N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H21FN6O3 — CID 10194478

About N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10194478) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 10194478
• Molecular Formula: C20H21FN6O3
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.17
• IUPAC Name: N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCC#N)nc4C3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H21FN6O3/c1-13(28)23-8-16-11-27(20(29)30-16)15-3-4-19(17(21)7-15)25-9-14-10-26(6-2-5-22)24-18(14)12-25/h3-4,7,10,16H,2,6,8-9,11-12H2,1H3,(H,23,28)/t16-/m0/s1
• InChIKey: RBLCQXPBJDKXKK-INIZCTEOSA-N
• XLogP: 1.92
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10194478) is N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCC#N)nc4C3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is RBLCQXPBJDKXKK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-13(28)23-8-16-11-27(20(29)30-16)15-3-4-19(17(21)7-15)25-9-14-10-26(6-2-5-22)24-18(14)12-25/h3-4,7,10,16H,2,6,8-9,11-12H2,1H3,(H,23,28)/t16-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 412.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[2-(2-cyanoethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10194478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).