3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid

C27H27F2N5O5 — CID 154948569

About 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid

3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid (PubChem CID 154948569) has the molecular formula C27H27F2N5O5 and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
• PubChem CID: 154948569
• Molecular Formula: C27H27F2N5O5
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.20
• IUPAC Name: 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
• SMILES: Cc1noc(C)c1-c1ccc(NC2CCN(C(=O)O)C2)c(NC(=O)C2CCC(=O)N2c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C27H27F2N5O5/c1-14-25(15(2)39-32-14)16-3-6-21(30-17-9-10-33(13-17)27(37)38)22(11-16)31-26(36)23-7-8-24(35)34(23)18-4-5-19(28)20(29)12-18/h3-6,11-12,17,23,30H,7-10,13H2,1-2H3,(H,31,36)(H,37,38)
• InChIKey: KSJFADGFCQUOEP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 128.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid (CID 154948569) is 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc(NC2CCN(C(=O)O)C2)c(NC(=O)C2CCC(=O)N2c2ccc(F)c(F)c2)c1.

What is the InChIKey of 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid?

The InChIKey is KSJFADGFCQUOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5/c1-14-25(15(2)39-32-14)16-3-6-21(30-17-9-10-33(13-17)27(37)38)22(11-16)31-26(36)23-7-8-24(35)34(23)18-4-5-19(28)20(29)12-18/h3-6,11-12,17,23,30H,7-10,13H2,1-2H3,(H,31,36)(H,37,38).

What are the key properties of 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid?

3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid has a molecular weight of 539.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154948569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).