(2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid

C27H22FN7O3 — CID 59604086

About (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 59604086) has the molecular formula C27H22FN7O3 and a molecular weight of 511.52 g/mol. Its IUPAC name is (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59604086
• Molecular Formula: C27H22FN7O3
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1Cc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1
• InChI: InChI=1S/C27H22FN7O3/c28-20-4-1-2-5-21(20)35-24(18-11-13-29-14-12-18)23(31-33-35)26-30-25(32-38-26)19-9-7-17(8-10-19)16-34-15-3-6-22(34)27(36)37/h1-2,4-5,7-14,22H,3,6,15-16H2,(H,36,37)/t22-/m0/s1
• InChIKey: XCELKMPYWIHRCU-QFIPXVFZSA-N
• XLogP: 4.23
• TPSA: 123.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 59604086) is (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1.

What is the InChIKey of (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XCELKMPYWIHRCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22FN7O3/c28-20-4-1-2-5-21(20)35-24(18-11-13-29-14-12-18)23(31-33-35)26-30-25(32-38-26)19-9-7-17(8-10-19)16-34-15-3-6-22(34)27(36)37/h1-2,4-5,7-14,22H,3,6,15-16H2,(H,36,37)/t22-/m0/s1.

What are the key properties of (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 511.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59604086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).