4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid

C22H22F3N7O5 — CID 118061330

About 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid

4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 118061330) has the molecular formula C22H22F3N7O5 and a molecular weight of 521.46 g/mol. Its IUPAC name is 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• PubChem CID: 118061330
• Molecular Formula: C22H22F3N7O5
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.16
• IUPAC Name: 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• SMILES: Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CC(C(=O)O)C(C)(C)C2=O)n1
• InChI: InChI=1S/C22H22F3N7O5/c1-21(2)12(19(34)35)7-32(20(21)36)16-13(8-31(3)30-16)28-17(33)14-9-37-18(29-14)11-4-5-26-15(6-11)27-10-22(23,24)25/h4-6,8-9,12H,7,10H2,1-3H3,(H,26,27)(H,28,33)(H,34,35)
• InChIKey: RFHAYKNZNGIOGP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 155.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid?

The IUPAC name of 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 118061330) is 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid?

The canonical SMILES for 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid is Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CC(C(=O)O)C(C)(C)C2=O)n1.

What is the InChIKey of 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid?

The InChIKey is RFHAYKNZNGIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O5/c1-21(2)12(19(34)35)7-32(20(21)36)16-13(8-31(3)30-16)28-17(33)14-9-37-18(29-14)11-4-5-26-15(6-11)27-10-22(23,24)25/h4-6,8-9,12H,7,10H2,1-3H3,(H,26,27)(H,28,33)(H,34,35).

What are the key properties of 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid?

4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 521.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118061330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).