[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

C21H18F2N8O4 — CID 162378013

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162378013) has the molecular formula C21H18F2N8O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
• PubChem CID: 162378013
• Molecular Formula: C21H18F2N8O4
• Molecular Weight: 484.42 g/mol
• Exact Mass: 484.14
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
• SMILES: Cc1cc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)on1
• InChI: InChI=1S/C21H18F2N8O4/c1-10-6-16(35-29-10)20(32)26-13-4-5-15(24-9-13)17-19(31(3)30-28-17)27-21(33)34-11(2)14-7-12(22)8-25-18(14)23/h4-9,11H,1-3H3,(H,26,32)(H,27,33)/t11-/m1/s1
• InChIKey: LXBMUTQEDIQXTG-LLVKDONJSA-N
• XLogP: 3.41
• TPSA: 149.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	3.41
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-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162378013) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is Cc1cc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)on1.

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

The InChIKey is LXBMUTQEDIQXTG-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18F2N8O4/c1-10-6-16(35-29-10)20(32)26-13-4-5-15(24-9-13)17-19(31(3)30-28-17)27-21(33)34-11(2)14-7-12(22)8-25-18(14)23/h4-9,11H,1-3H3,(H,26,32)(H,27,33)/t11-/m1/s1.

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 484.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162378013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).