[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate

C23H25F4N7O3 — CID 166573257

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate (PubChem CID 166573257) has the molecular formula C23H25F4N7O3 and a molecular weight of 523.49 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate
• PubChem CID: 166573257
• Molecular Formula: C23H25F4N7O3
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.20
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate
• SMILES: C[C@@H](OC(=O)N/C(=C(/N)c1ccc(NC(=O)[C@H]2[C@H](C3CC3)C2(F)F)cn1)N(C)N)c1cc(F)cnc1F
• InChI: InChI=1S/C23H25F4N7O3/c1-10(14-7-12(24)8-31-19(14)25)37-22(36)33-20(34(2)29)18(28)15-6-5-13(9-30-15)32-21(35)17-16(11-3-4-11)23(17,26)27/h5-11,16-17H,3-4,28-29H2,1-2H3,(H,32,35)(H,33,36)/b20-18-/t10-,16+,17-/m1/s1
• InChIKey: RIYQRVJJNUGBQQ-ZPPOHNKHSA-N
• XLogP: 2.86
• TPSA: 148.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate (CID 166573257) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate is C[C@@H](OC(=O)N/C(=C(/N)c1ccc(NC(=O)[C@H]2[C@H](C3CC3)C2(F)F)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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

The InChIKey is RIYQRVJJNUGBQQ-ZPPOHNKHSA-N. The full InChI is InChI=1S/C23H25F4N7O3/c1-10(14-7-12(24)8-31-19(14)25)37-22(36)33-20(34(2)29)18(28)15-6-5-13(9-30-15)32-21(35)17-16(11-3-4-11)23(17,26)27/h5-11,16-17H,3-4,28-29H2,1-2H3,(H,32,35)(H,33,36)/b20-18-/t10-,16+,17-/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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate has a molecular weight of 523.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate is sourced from PubChem (CID 166573257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).