(2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C26H29F2N7O3 — CID 175626499

About (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 175626499) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
• PubChem CID: 175626499
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
• SMILES: CC(C)c1cn(Cc2cccc3c2CN(C(=O)C[C@@H]2C[C@@H](C(=O)N4CC(F)(F)C[C@H]4C#N)NC2=O)C3)nn1
• InChI: InChI=1S/C26H29F2N7O3/c1-15(2)22-13-34(32-31-22)11-17-5-3-4-16-10-33(12-20(16)17)23(36)7-18-6-21(30-24(18)37)25(38)35-14-26(27,28)8-19(35)9-29/h3-5,13,15,18-19,21H,6-8,10-12,14H2,1-2H3,(H,30,37)/t18-,19-,21-/m0/s1
• InChIKey: DWLGSHMEGKYUQA-ZJOUEHCJSA-N
• XLogP: 1.95
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 175626499) is (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC(C)c1cn(Cc2cccc3c2CN(C(=O)C[C@@H]2C[C@@H](C(=O)N4CC(F)(F)C[C@H]4C#N)NC2=O)C3)nn1.

What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The InChIKey is DWLGSHMEGKYUQA-ZJOUEHCJSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-15(2)22-13-34(32-31-22)11-17-5-3-4-16-10-33(12-20(16)17)23(36)7-18-6-21(30-24(18)37)25(38)35-14-26(27,28)8-19(35)9-29/h3-5,13,15,18-19,21H,6-8,10-12,14H2,1-2H3,(H,30,37)/t18-,19-,21-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

(2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 525.56 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 175626499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).