(3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide

C29H33F5N10O2 — CID 168822749

About (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide

(3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide (PubChem CID 168822749) has the molecular formula C29H33F5N10O2 and a molecular weight of 648.64 g/mol. Its IUPAC name is (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide
• PubChem CID: 168822749
• Molecular Formula: C29H33F5N10O2
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.27
• IUPAC Name: (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)N1CC[C@@H](N)C1
• InChI: InChI=1S/C29H33F5N10O2/c1-2-17-12-19(4-5-20(17)27(45)37-7-3-8-38-28(46)42-10-6-18(35)14-42)40-25-26-39-13-22(44(26)11-9-36-25)21-15-43(16-23(30)31)41-24(21)29(32,33)34/h4-5,9,11-13,15,18,23H,2-3,6-8,10,14,16,35H2,1H3,(H,36,40)(H,37,45)(H,38,46)/t18-/m1/s1
• InChIKey: URADIKLPUDTCIN-GOSISDBHSA-N
• XLogP: 4.05
• TPSA: 147.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
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 (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide (CID 168822749) is (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)N1CC[C@@H](N)C1.

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

The InChIKey is URADIKLPUDTCIN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H33F5N10O2/c1-2-17-12-19(4-5-20(17)27(45)37-7-3-8-38-28(46)42-10-6-18(35)14-42)40-25-26-39-13-22(44(26)11-9-36-25)21-15-43(16-23(30)31)41-24(21)29(32,33)34/h4-5,9,11-13,15,18,23H,2-3,6-8,10,14,16,35H2,1H3,(H,36,40)(H,37,45)(H,38,46)/t18-/m1/s1.

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

(3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide has a molecular weight of 648.64 g/mol, XLogP of 4.05, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 168822749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).