2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid

C₁₉H₁₃ClF₃N₇O₃ — CID 157024634

About 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid

2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid (PubChem CID 157024634) has the molecular formula C₁₉H₁₃ClF₃N₇O₃ and a molecular weight of 479.81 g/mol. Its IUPAC name is 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid
• PubChem CID: 157024634
• Molecular Formula: C₁₉H₁₃ClF₃N₇O₃
• Molecular Weight: 479.81 g/mol
• Exact Mass: 479.07
• IUPAC Name: 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl
• InChI: InChI=1S/C19H13ClF3N7O3/c20-12-5-9(1-2-10(12)18(33)26-8-14(31)32)28-16-17-25-7-13(30(17)4-3-24-16)11-6-27-29-15(11)19(21,22)23/h1-7H,8H2,(H,24,28)(H,26,33)(H,27,29)(H,31,32)
• InChIKey: DTZUXOMBPDNNKZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 137.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.81
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid (CID 157024634) is 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl.

What is the InChIKey of 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid?

The InChIKey is DTZUXOMBPDNNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N7O3/c20-12-5-9(1-2-10(12)18(33)26-8-14(31)32)28-16-17-25-7-13(30(17)4-3-24-16)11-6-27-29-15(11)19(21,22)23/h1-7H,8H2,(H,24,28)(H,26,33)(H,27,29)(H,31,32).

What are the key properties of 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid?

2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid has a molecular weight of 479.81 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 157024634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157024634 — identifiers, structure, computed properties (public domain)

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