2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

C19H14F3N7O2S — CID 159464400

About 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 159464400) has the molecular formula C19H14F3N7O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 159464400
• Molecular Formula: C19H14F3N7O2S
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.09
• IUPAC Name: 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
• SMILES: [C-]#[N+]CC(=O)Nc1cnc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cn1
• InChI: InChI=1S/C19H14F3N7O2S/c1-10(17(31)29-18-27-7-14(32-18)19(20,21)22)11-3-12(5-24-4-11)13-6-26-15(8-25-13)28-16(30)9-23-2/h3-8,10H,9H2,1H3,(H,26,28,30)(H,27,29,31)
• InChIKey: LUZNXFISCVQORJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (CID 159464400) is 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is [C-]#[N+]CC(=O)Nc1cnc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cn1.

What is the InChIKey of 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is LUZNXFISCVQORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2S/c1-10(17(31)29-18-27-7-14(32-18)19(20,21)22)11-3-12(5-24-4-11)13-6-26-15(8-25-13)28-16(30)9-23-2/h3-8,10H,9H2,1H3,(H,26,28,30)(H,27,29,31).

What are the key properties of 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?

2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 461.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 159464400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).