[4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid

C28H26F3N7O6 — CID 118060974

About [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid

[4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 118060974) has the molecular formula C28H26F3N7O6 and a molecular weight of 613.55 g/mol. Its IUPAC name is [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid
• PubChem CID: 118060974
• Molecular Formula: C28H26F3N7O6
• Molecular Weight: 613.55 g/mol
• Exact Mass: 613.19
• IUPAC Name: [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid
• SMILES: Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)O)c3)n2)c(N2CC(COCc3ccccc3)CC2=O)n1
• InChI: InChI=1S/C28H26F3N7O6/c1-36-12-20(24(35-36)37-11-18(9-23(37)39)14-43-13-17-5-3-2-4-6-17)33-25(40)21-15-44-26(34-21)19-7-8-32-22(10-19)38(27(41)42)16-28(29,30)31/h2-8,10,12,15,18H,9,11,13-14,16H2,1H3,(H,33,40)(H,41,42)
• InChIKey: JQPYSXKHNAKJST-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

The IUPAC name of [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid (CID 118060974) is [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid.

What is the SMILES notation for [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

The canonical SMILES for [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid is Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)O)c3)n2)c(N2CC(COCc3ccccc3)CC2=O)n1.

What is the InChIKey of [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

The InChIKey is JQPYSXKHNAKJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O6/c1-36-12-20(24(35-36)37-11-18(9-23(37)39)14-43-13-17-5-3-2-4-6-17)33-25(40)21-15-44-26(34-21)19-7-8-32-22(10-19)38(27(41)42)16-28(29,30)31/h2-8,10,12,15,18H,9,11,13-14,16H2,1H3,(H,33,40)(H,41,42).

What are the key properties of [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

[4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 613.55 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 118060974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).