N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C28H31F3N8O2 — CID 166818080

About N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 166818080) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 166818080
• Molecular Formula: C28H31F3N8O2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCC(=O)[C@H]1CC[C@@H](N)C1
• InChI: InChI=1S/C28H31F3N8O2/c1-2-16-13-19(7-8-20(16)27(41)34-9-3-4-23(40)17-5-6-18(32)12-17)37-25-26-35-15-22(39(26)11-10-33-25)21-14-36-38-24(21)28(29,30)31/h7-8,10-11,13-15,17-18H,2-6,9,12,32H2,1H3,(H,33,37)(H,34,41)(H,36,38)/t17-,18+/m0/s1
• InChIKey: YSLYVCMPWFKHCF-ZWKOTPCHSA-N
• XLogP: 4.65
• TPSA: 143.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
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 N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 166818080) is N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

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

The canonical SMILES for N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCC(=O)[C@H]1CC[C@@H](N)C1.

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

The InChIKey is YSLYVCMPWFKHCF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-2-16-13-19(7-8-20(16)27(41)34-9-3-4-23(40)17-5-6-18(32)12-17)37-25-26-35-15-22(39(26)11-10-33-25)21-14-36-38-24(21)28(29,30)31/h7-8,10-11,13-15,17-18H,2-6,9,12,32H2,1H3,(H,33,37)(H,34,41)(H,36,38)/t17-,18+/m0/s1.

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

N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 568.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 166818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).