[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate

C22H17F4N9O3 — CID 162377929

About [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate (PubChem CID 162377929) has the molecular formula C22H17F4N9O3 and a molecular weight of 531.43 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
• PubChem CID: 162377929
• Molecular Formula: C22H17F4N9O3
• Molecular Weight: 531.43 g/mol
• Exact Mass: 531.14
• IUPAC Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F
• InChI: InChI=1S/C22H17F4N9O3/c1-11(13-4-3-7-27-18(13)23)38-21(37)32-19-17(33-34-35(19)2)14-9-30-16(10-28-14)31-20(36)12-5-6-15(29-8-12)22(24,25)26/h3-11H,1-2H3,(H,32,37)(H,30,31,36)/t11-/m1/s1
• InChIKey: CUOPVGJHJZBAJJ-LLVKDONJSA-N
• XLogP: 3.78
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate (CID 162377929) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F.

What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

The InChIKey is CUOPVGJHJZBAJJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17F4N9O3/c1-11(13-4-3-7-27-18(13)23)38-21(37)32-19-17(33-34-35(19)2)14-9-30-16(10-28-14)31-20(36)12-5-6-15(29-8-12)22(24,25)26/h3-11H,1-2H3,(H,32,37)(H,30,31,36)/t11-/m1/s1.

What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate has a molecular weight of 531.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).