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

C23H24ClF3N12O2 — CID 157024783

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

N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 157024783) has the molecular formula C23H24ClF3N12O2 and a molecular weight of 592.97 g/mol. Its IUPAC name is N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 157024783
• Molecular Formula: C23H24ClF3N12O2
• Molecular Weight: 592.97 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: NC(N)=NC[C@H](N)C(=O)NCCNC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl
• InChI: InChI=1S/C23H24ClF3N12O2/c24-14-7-11(1-2-12(14)20(40)32-3-4-33-21(41)15(28)9-35-22(29)30)37-18-19-34-10-16(39(19)6-5-31-18)13-8-36-38-17(13)23(25,26)27/h1-2,5-8,10,15H,3-4,9,28H2,(H,31,37)(H,32,40)(H,33,41)(H,36,38)(H4,29,30,35)/t15-/m0/s1
• InChIKey: ZNFAXBOKSUJAJI-HNNXBMFYSA-N
• XLogP: 0.98
• TPSA: 219.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.97
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 157024783) is N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is NC(N)=NC[C@H](N)C(=O)NCCNC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl.

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

The InChIKey is ZNFAXBOKSUJAJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClF3N12O2/c24-14-7-11(1-2-12(14)20(40)32-3-4-33-21(41)15(28)9-35-22(29)30)37-18-19-34-10-16(39(19)6-5-31-18)13-8-36-38-17(13)23(25,26)27/h1-2,5-8,10,15H,3-4,9,28H2,(H,31,37)(H,32,40)(H,33,41)(H,36,38)(H4,29,30,35)/t15-/m0/s1.

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

N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 592.97 g/mol, XLogP of 0.98, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2-amino-3-(diaminomethylideneamino)propanoyl]amino]ethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 157024783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).