3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid

C26H28ClN11O2 — CID 130364243

About 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid

3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 130364243) has the molecular formula C26H28ClN11O2 and a molecular weight of 562.04 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid
• PubChem CID: 130364243
• Molecular Formula: C26H28ClN11O2
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.21
• IUPAC Name: 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid
• SMILES: CC1C(N2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CCN1C(=O)O
• InChI: InChI=1S/C26H28ClN11O2/c1-15-20(4-5-37(15)26(39)40)35-6-8-36(9-7-35)21-11-16(12-28)10-19(22(21)27)32-25-33-23(31-17-2-3-17)24-30-14-18(13-29)38(24)34-25/h10-11,14-15,17,20H,2-9H2,1H3,(H,39,40)(H2,31,32,33,34)
• InChIKey: FWKROAWMYOVZFL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 161.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid (CID 130364243) is 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid is CC1C(N2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CCN1C(=O)O.

What is the InChIKey of 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid?

The InChIKey is FWKROAWMYOVZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN11O2/c1-15-20(4-5-37(15)26(39)40)35-6-8-36(9-7-35)21-11-16(12-28)10-19(22(21)27)32-25-33-23(31-17-2-3-17)24-30-14-18(13-29)38(24)34-25/h10-11,14-15,17,20H,2-9H2,1H3,(H,39,40)(H2,31,32,33,34).

What are the key properties of 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid?

3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 562.04 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 130364243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).