2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid

C23H18Cl2N8O3 — CID 58170028

About 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid

2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid (PubChem CID 58170028) has the molecular formula C23H18Cl2N8O3 and a molecular weight of 525.36 g/mol. Its IUPAC name is 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid
• PubChem CID: 58170028
• Molecular Formula: C23H18Cl2N8O3
• Molecular Weight: 525.36 g/mol
• Exact Mass: 524.09
• IUPAC Name: 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid
• SMILES: N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1
• InChI: InChI=1S/C23H18Cl2N8O3/c24-14-2-3-15(16(25)7-14)18-12-33-19(8-17(32-33)23(36)30-11-21(34)35)22(31-18)28-6-5-27-20-4-1-13(9-26)10-29-20/h1-4,7-8,10,12H,5-6,11H2,(H,27,29)(H,28,31)(H,30,36)(H,34,35)
• InChIKey: ZSTKJFOXTHGPBB-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 157.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid (CID 58170028) is 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid is N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1.

What is the InChIKey of 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid?

The InChIKey is ZSTKJFOXTHGPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N8O3/c24-14-2-3-15(16(25)7-14)18-12-33-19(8-17(32-33)23(36)30-11-21(34)35)22(31-18)28-6-5-27-20-4-1-13(9-26)10-29-20/h1-4,7-8,10,12H,5-6,11H2,(H,27,29)(H,28,31)(H,30,36)(H,34,35).

What are the key properties of 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid?

2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid has a molecular weight of 525.36 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 58170028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).