(2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide

C27H30F3N9O3 — CID 157025167

About (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 157025167) has the molecular formula C27H30F3N9O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 157025167
• Molecular Formula: C27H30F3N9O3
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.24
• IUPAC Name: (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@@H]1C[C@@H](O)CN1
• InChI: InChI=1S/C27H30F3N9O3/c1-2-15-10-16(4-5-18(15)25(41)32-6-3-7-33-26(42)20-11-17(40)12-34-20)37-23-24-35-14-21(39(24)9-8-31-23)19-13-36-38-22(19)27(28,29)30/h4-5,8-10,13-14,17,20,34,40H,2-3,6-7,11-12H2,1H3,(H,31,37)(H,32,41)(H,33,42)(H,36,38)/t17-,20+/m1/s1
• InChIKey: JEHPEGSRBFZNCL-XLIONFOSSA-N
• XLogP: 2.40
• TPSA: 161.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
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 (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (CID 157025167) is (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@@H]1C[C@@H](O)CN1.

What is the InChIKey of (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JEHPEGSRBFZNCL-XLIONFOSSA-N. The full InChI is InChI=1S/C27H30F3N9O3/c1-2-15-10-16(4-5-18(15)25(41)32-6-3-7-33-26(42)20-11-17(40)12-34-20)37-23-24-35-14-21(39(24)9-8-31-23)19-13-36-38-22(19)27(28,29)30/h4-5,8-10,13-14,17,20,34,40H,2-3,6-7,11-12H2,1H3,(H,31,37)(H,32,41)(H,33,42)(H,36,38)/t17-,20+/m1/s1.

What are the key properties of (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 585.59 g/mol, XLogP of 2.40, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 157025167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).