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

C25H25ClF3N9O3 — CID 157024827

About (2S,4R)-N-[3-[[2-chloro-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-chloro-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 157024827) has the molecular formula C25H25ClF3N9O3 and a molecular weight of 591.98 g/mol. Its IUPAC name is (2S,4R)-N-[3-[[2-chloro-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-chloro-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: 157024827
• Molecular Formula: C25H25ClF3N9O3
• Molecular Weight: 591.98 g/mol
• Exact Mass: 591.17
• IUPAC Name: (2S,4R)-N-[3-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: O=C(NCCCNC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl
• InChI: InChI=1S/C25H25ClF3N9O3/c26-17-8-13(2-3-15(17)23(40)31-4-1-5-32-24(41)18-9-14(39)10-33-18)36-21-22-34-12-19(38(22)7-6-30-21)16-11-35-37-20(16)25(27,28)29/h2-3,6-8,11-12,14,18,33,39H,1,4-5,9-10H2,(H,30,36)(H,31,40)(H,32,41)(H,35,37)/t14-,18+/m1/s1
• InChIKey: CPUNDICEAMLSGQ-KDOFPFPSSA-N
• XLogP: 2.49
• TPSA: 161.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.98
LogP ≤ 5	2.49
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-chloro-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-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (CID 157024827) is (2S,4R)-N-[3-[[2-chloro-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-chloro-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-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCCCNC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl.

What is the InChIKey of (2S,4R)-N-[3-[[2-chloro-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 CPUNDICEAMLSGQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C25H25ClF3N9O3/c26-17-8-13(2-3-15(17)23(40)31-4-1-5-32-24(41)18-9-14(39)10-33-18)36-21-22-34-12-19(38(22)7-6-30-21)16-11-35-37-20(16)25(27,28)29/h2-3,6-8,11-12,14,18,33,39H,1,4-5,9-10H2,(H,30,36)(H,31,40)(H,32,41)(H,35,37)/t14-,18+/m1/s1.

What are the key properties of (2S,4R)-N-[3-[[2-chloro-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-chloro-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 591.98 g/mol, XLogP of 2.49, 9 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-chloro-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 157024827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).