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

C29H31F3N10O2 — CID 157025533

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

N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 157025533) has the molecular formula C29H31F3N10O2 and a molecular weight of 608.63 g/mol. Its IUPAC name is N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 157025533
• Molecular Formula: C29H31F3N10O2
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.26
• IUPAC Name: N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@H]1CC[C@H](N)C1
• InChI: InChI=1S/C29H31F3N10O2/c1-2-17-14-20(5-6-21(17)28(44)37-9-8-36-27(43)18-3-4-19(34)13-18)39-25-26-38-15-23(42(26)12-10-35-25)22-16-41(11-7-33)40-24(22)29(30,31)32/h5-6,10,12,14-16,18-19H,2-4,8-9,11,13,34H2,1H3,(H,35,39)(H,36,43)(H,37,44)/t18-,19-/m0/s1
• InChIKey: KEHIDVNWXQSBEL-OALUTQOASA-N
• XLogP: 3.41
• TPSA: 168.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	3.41
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 N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 157025533) is N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

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

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

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

The InChIKey is KEHIDVNWXQSBEL-OALUTQOASA-N. The full InChI is InChI=1S/C29H31F3N10O2/c1-2-17-14-20(5-6-21(17)28(44)37-9-8-36-27(43)18-3-4-19(34)13-18)39-25-26-38-15-23(42(26)12-10-35-25)22-16-41(11-7-33)40-24(22)29(30,31)32/h5-6,10,12,14-16,18-19H,2-4,8-9,11,13,34H2,1H3,(H,35,39)(H,36,43)(H,37,44)/t18-,19-/m0/s1.

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

N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 608.63 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 157025533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).