[2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate

C21H20F3N7O6 — CID 118065090

About [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate

[2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate (PubChem CID 118065090) has the molecular formula C21H20F3N7O6 and a molecular weight of 523.43 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate.

Molecular Properties

• Compound Name: [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate
• PubChem CID: 118065090
• Molecular Formula: C21H20F3N7O6
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.14
• IUPAC Name: [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate
• SMILES: Cn1cc(NC(=O)c2coc(-c3ccnc(C(OC(N)=O)C(F)(F)F)c3)n2)c(N2CC(CO)CC2=O)n1
• InChI: InChI=1S/C21H20F3N7O6/c1-30-7-13(17(29-30)31-6-10(8-32)4-15(31)33)27-18(34)14-9-36-19(28-14)11-2-3-26-12(5-11)16(21(22,23)24)37-20(25)35/h2-3,5,7,9-10,16,32H,4,6,8H2,1H3,(H2,25,35)(H,27,34)
• InChIKey: QSMHWDMSSOLVJV-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 178.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate?

The IUPAC name of [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate (CID 118065090) is [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate.

What is the SMILES notation for [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate?

The canonical SMILES for [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate is Cn1cc(NC(=O)c2coc(-c3ccnc(C(OC(N)=O)C(F)(F)F)c3)n2)c(N2CC(CO)CC2=O)n1.

What is the InChIKey of [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate?

The InChIKey is QSMHWDMSSOLVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O6/c1-30-7-13(17(29-30)31-6-10(8-32)4-15(31)33)27-18(34)14-9-36-19(28-14)11-2-3-26-12(5-11)16(21(22,23)24)37-20(25)35/h2-3,5,7,9-10,16,32H,4,6,8H2,1H3,(H2,25,35)(H,27,34).

What are the key properties of [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate?

[2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate has a molecular weight of 523.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,2-trifluoro-1-[4-[4-[[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]ethyl] carbamate is sourced from PubChem (CID 118065090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).