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

C26H29F3N10O2 — CID 166817962

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

(3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide (PubChem CID 166817962) has the molecular formula C26H29F3N10O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide
• PubChem CID: 166817962
• Molecular Formula: C26H29F3N10O2
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.24
• IUPAC Name: (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)N1CC[C@@H](N)C1
• InChI: InChI=1S/C26H29F3N10O2/c1-2-15-11-17(3-4-18(15)24(40)32-6-7-33-25(41)38-9-5-16(30)14-38)36-22-23-34-13-20(39(23)10-8-31-22)19-12-35-37-21(19)26(27,28)29/h3-4,8,10-13,16H,2,5-7,9,14,30H2,1H3,(H,31,36)(H,32,40)(H,33,41)(H,35,37)/t16-/m1/s1
• InChIKey: WCHAXUQYFHZKQW-MRXNPFEDSA-N
• XLogP: 2.92
• TPSA: 158.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide (CID 166817962) is (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)N1CC[C@@H](N)C1.

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

The InChIKey is WCHAXUQYFHZKQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F3N10O2/c1-2-15-11-17(3-4-18(15)24(40)32-6-7-33-25(41)38-9-5-16(30)14-38)36-22-23-34-13-20(39(23)10-8-31-22)19-12-35-37-21(19)26(27,28)29/h3-4,8,10-13,16H,2,5-7,9,14,30H2,1H3,(H,31,36)(H,32,40)(H,33,41)(H,35,37)/t16-/m1/s1.

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

(3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 570.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 166817962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).