[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate

C19H14ClF4N7O4 — CID 162494144

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate (PubChem CID 162494144) has the molecular formula C19H14ClF4N7O4 and a molecular weight of 515.81 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate
• PubChem CID: 162494144
• Molecular Formula: C19H14ClF4N7O4
• Molecular Weight: 515.81 g/mol
• Exact Mass: 515.07
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(C(F)(F)F)C(=O)N3)nnn1C)c1cc(F)cnc1Cl
• InChI: InChI=1S/C19H14ClF4N7O4/c1-7(9-5-8(21)6-25-14(9)20)34-18(33)28-15-12(29-30-31(15)2)10-3-4-11-17(27-10)35-13(16(32)26-11)19(22,23)24/h3-7,13H,1-2H3,(H,26,32)(H,28,33)/t7-,13?/m1/s1
• InChIKey: MNLULVYNJNDYEH-KMPCPTCDSA-N
• XLogP: 3.64
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.81
LogP ≤ 5	3.64
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-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate (CID 162494144) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(C(F)(F)F)C(=O)N3)nnn1C)c1cc(F)cnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate?

The InChIKey is MNLULVYNJNDYEH-KMPCPTCDSA-N. The full InChI is InChI=1S/C19H14ClF4N7O4/c1-7(9-5-8(21)6-25-14(9)20)34-18(33)28-15-12(29-30-31(15)2)10-3-4-11-17(27-10)35-13(16(32)26-11)19(22,23)24/h3-7,13H,1-2H3,(H,26,32)(H,28,33)/t7-,13?/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate has a molecular weight of 515.81 g/mol, XLogP of 3.64, 4 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-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate is sourced from PubChem (CID 162494144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).