[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H16F4N8O3 — CID 162377581

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377581) has the molecular formula C22H16F4N8O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377581
• Molecular Formula: C22H16F4N8O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.13
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(F)cc3F)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C22H16F4N8O3/c1-10(13-5-11(23)7-29-19(13)26)37-22(36)31-20-18(32-33-34(20)2)16-4-3-12(8-27-16)30-21(35)14-9-28-17(25)6-15(14)24/h3-10H,1-2H3,(H,30,35)(H,31,36)/t10-/m1/s1
• InChIKey: CAYHEFBPNJADPU-SNVBAGLBSA-N
• XLogP: 3.79
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377581) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(F)cc3F)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is CAYHEFBPNJADPU-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16F4N8O3/c1-10(13-5-11(23)7-29-19(13)26)37-22(36)31-20-18(32-33-34(20)2)16-4-3-12(8-27-16)30-21(35)14-9-28-17(25)6-15(14)24/h3-10H,1-2H3,(H,30,35)(H,31,36)/t10-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 516.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 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-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).