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

C57H48Cl2F7N21O12 — CID 163928335

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (PubChem CID 163928335) has the molecular formula C57H48Cl2F7N21O12 and a molecular weight of 1423.04 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
• PubChem CID: 163928335
• Molecular Formula: C57H48Cl2F7N21O12
• Molecular Weight: 1423.04 g/mol
• Exact Mass: 1421.31
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
• SMILES: CC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3Cl)ccc2NC1=O.CC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)ccc2NC1=O.C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(C(F)(F)F)C(=O)N3)nnn1C)c1cc(F)cnc1Cl
• InChI: InChI=1S/C19H14ClF4N7O4.C19H17ClFN7O4.C19H17F2N7O4/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;1-8(11-6-10(21)7-22-15(11)20)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13;1-8(11-6-10(20)7-22-15(11)21)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13/h3-7,13H,1-2H3,(H,26,32)(H,28,33);2*4-9H,1-3H3,(H,23,29)(H,25,30)/t7-,13?;2*8-,9?/m111/s1
• InChIKey: RGLLOUVKFCZMIK-XMWZSOFRSA-N
• XLogP: 9.31
• TPSA: 399.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.04
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (CID 163928335) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is CC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3Cl)ccc2NC1=O.CC1Oc2nc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)ccc2NC1=O.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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?

The InChIKey is RGLLOUVKFCZMIK-XMWZSOFRSA-N. The full InChI is InChI=1S/C19H14ClF4N7O4.C19H17ClFN7O4.C19H17F2N7O4/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;1-8(11-6-10(21)7-22-15(11)20)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13;1-8(11-6-10(20)7-22-15(11)21)32-19(30)25-16-14(26-27-28(16)3)12-4-5-13-18(24-12)31-9(2)17(29)23-13/h3-7,13H,1-2H3,(H,26,32)(H,28,33);2*4-9H,1-3H3,(H,23,29)(H,25,30)/t7-,13?;2*8-,9?/m111/s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate has a molecular weight of 1423.04 g/mol, XLogP of 9.31, 12 rotatable bonds, 6 hydrogen bond donors, and 27 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-(3-methyl-2-oxo-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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 163928335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).