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

C23H17ClF4N8O3 — CID 162378014

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

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162378014) has the molecular formula C23H17ClF4N8O3 and a molecular weight of 564.89 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
• PubChem CID: 162378014
• Molecular Formula: C23H17ClF4N8O3
• Molecular Weight: 564.89 g/mol
• Exact Mass: 564.10
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1Cl
• InChI: InChI=1S/C23H17ClF4N8O3/c1-11(15-7-13(25)9-31-19(15)24)39-22(38)33-20-18(34-35-36(20)2)16-5-4-14(10-29-16)32-21(37)12-3-6-17(30-8-12)23(26,27)28/h3-11H,1-2H3,(H,32,37)(H,33,38)/t11-/m1/s1
• InChIKey: IKAONQLXSMCLPA-LLVKDONJSA-N
• XLogP: 5.04
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	5.04
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-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162378014) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1Cl.

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

The InChIKey is IKAONQLXSMCLPA-LLVKDONJSA-N. The full InChI is InChI=1S/C23H17ClF4N8O3/c1-11(15-7-13(25)9-31-19(15)24)39-22(38)33-20-18(34-35-36(20)2)16-5-4-14(10-29-16)32-21(37)12-3-6-17(30-8-12)23(26,27)28/h3-11H,1-2H3,(H,32,37)(H,33,38)/t11-/m1/s1.

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

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 564.89 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162378014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).