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

C22H20F5N9O3 — CID 166573235

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-(trifluoromethyl)pyrimidine-5-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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate (PubChem CID 166573235) has the molecular formula C22H20F5N9O3 and a molecular weight of 553.45 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-(trifluoromethyl)pyrimidine-5-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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
• PubChem CID: 166573235
• Molecular Formula: C22H20F5N9O3
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.16
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
• SMILES: C[C@@H](OC(=O)N/C(=C(/N)c1ccc(NC(=O)c2cnc(C(F)(F)F)nc2)cn1)N(C)N)c1cc(F)cnc1F
• InChI: InChI=1S/C22H20F5N9O3/c1-10(14-5-12(23)8-31-17(14)24)39-21(38)35-18(36(2)29)16(28)15-4-3-13(9-30-15)34-19(37)11-6-32-20(33-7-11)22(25,26)27/h3-10H,28-29H2,1-2H3,(H,34,37)(H,35,38)/b18-16-/t10-/m1/s1
• InChIKey: HGIMEORTUKONEW-RNSZASJUSA-N
• XLogP: 2.69
• TPSA: 174.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(trifluoromethyl)pyrimidine-5-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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate (CID 166573235) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-(trifluoromethyl)pyrimidine-5-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-(trifluoromethyl)pyrimidine-5-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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate is C[C@@H](OC(=O)N/C(=C(/N)c1ccc(NC(=O)c2cnc(C(F)(F)F)nc2)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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

The InChIKey is HGIMEORTUKONEW-RNSZASJUSA-N. The full InChI is InChI=1S/C22H20F5N9O3/c1-10(14-5-12(23)8-31-17(14)24)39-21(38)35-18(36(2)29)16(28)15-4-3-13(9-30-15)34-19(37)11-6-32-20(33-7-11)22(25,26)27/h3-10H,28-29H2,1-2H3,(H,34,37)(H,35,38)/b18-16-/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-(trifluoromethyl)pyrimidine-5-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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate has a molecular weight of 553.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate is sourced from PubChem (CID 166573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).