(3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide

C28H30F3N11O2 — CID 168822757

About (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide

(3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide (PubChem CID 168822757) has the molecular formula C28H30F3N11O2 and a molecular weight of 609.62 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide
• PubChem CID: 168822757
• Molecular Formula: C28H30F3N11O2
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.25
• IUPAC Name: (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)N1CC[C@H](N)C1
• InChI: InChI=1S/C28H30F3N11O2/c1-2-17-13-19(3-4-20(17)26(43)35-7-8-36-27(44)40-10-5-18(33)15-40)38-24-25-37-14-22(42(25)12-9-34-24)21-16-41(11-6-32)39-23(21)28(29,30)31/h3-4,9,12-14,16,18H,2,5,7-8,10-11,15,33H2,1H3,(H,34,38)(H,35,43)(H,36,44)/t18-/m0/s1
• InChIKey: IHTSCPACKNKTFU-SFHVURJKSA-N
• XLogP: 2.91
• TPSA: 171.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide (CID 168822757) is (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide.

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

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

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

The InChIKey is IHTSCPACKNKTFU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30F3N11O2/c1-2-17-13-19(3-4-20(17)26(43)35-7-8-36-27(44)40-10-5-18(33)15-40)38-24-25-37-14-22(42(25)12-9-34-24)21-16-41(11-6-32)39-23(21)28(29,30)31/h3-4,9,12-14,16,18H,2,5,7-8,10-11,15,33H2,1H3,(H,34,38)(H,35,43)(H,36,44)/t18-/m0/s1.

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

(3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 168822757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).