(2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid

C25H20Cl2N8O3 — CID 163524982

About (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid

(2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid (PubChem CID 163524982) has the molecular formula C25H20Cl2N8O3 and a molecular weight of 551.39 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid
• PubChem CID: 163524982
• Molecular Formula: C25H20Cl2N8O3
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.10
• IUPAC Name: (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid
• SMILES: C=C[C@H](NC(=O)c1cc2c(NCCNc3ccc(C#N)cn3)nc(-c3ccc(Cl)cc3Cl)cn2n1)C(=O)O
• InChI: InChI=1S/C25H20Cl2N8O3/c1-2-18(25(37)38)33-24(36)19-10-21-23(30-8-7-29-22-6-3-14(11-28)12-31-22)32-20(13-35(21)34-19)16-5-4-15(26)9-17(16)27/h2-6,9-10,12-13,18H,1,7-8H2,(H,29,31)(H,30,32)(H,33,36)(H,37,38)/t18-/m0/s1
• InChIKey: DNZBXPCFPXQPQJ-SFHVURJKSA-N
• XLogP: 3.86
• TPSA: 157.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid?

The IUPAC name of (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid (CID 163524982) is (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid is C=C[C@H](NC(=O)c1cc2c(NCCNc3ccc(C#N)cn3)nc(-c3ccc(Cl)cc3Cl)cn2n1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid?

The InChIKey is DNZBXPCFPXQPQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20Cl2N8O3/c1-2-18(25(37)38)33-24(36)19-10-21-23(30-8-7-29-22-6-3-14(11-28)12-31-22)32-20(13-35(21)34-19)16-5-4-15(26)9-17(16)27/h2-6,9-10,12-13,18H,1,7-8H2,(H,29,31)(H,30,32)(H,33,36)(H,37,38)/t18-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid?

(2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid has a molecular weight of 551.39 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[(5-cyano-2-pyridinyl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]but-3-enoic acid is sourced from PubChem (CID 163524982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).