[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate

C23H20F6N8O3 — CID 166573271

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate (PubChem CID 166573271) has the molecular formula C23H20F6N8O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
• PubChem CID: 166573271
• Molecular Formula: C23H20F6N8O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.16
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
• SMILES: C[C@@H](OC(=O)N/C(=C(/N)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2F)cn1)N(C)N)c1cc(F)cnc1F
• InChI: InChI=1S/C23H20F6N8O3/c1-10(14-7-11(24)8-33-18(14)25)40-22(39)36-20(37(2)31)17(30)15-5-3-12(9-32-15)34-21(38)13-4-6-16(23(27,28)29)35-19(13)26/h3-10H,30-31H2,1-2H3,(H,34,38)(H,36,39)/b20-17-/t10-/m1/s1
• InChIKey: UJJBDKCDXDJCCY-BMRNYMBISA-N
• XLogP: 3.44
• TPSA: 161.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate (CID 166573271) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate is C[C@@H](OC(=O)N/C(=C(/N)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2F)cn1)N(C)N)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

The InChIKey is UJJBDKCDXDJCCY-BMRNYMBISA-N. The full InChI is InChI=1S/C23H20F6N8O3/c1-10(14-7-11(24)8-33-18(14)25)40-22(39)36-20(37(2)31)17(30)15-5-3-12(9-32-15)34-21(38)13-4-6-16(23(27,28)29)35-19(13)26/h3-10H,30-31H2,1-2H3,(H,34,38)(H,36,39)/b20-17-/t10-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate has a molecular weight of 570.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate is sourced from PubChem (CID 166573271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).