8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C28H26F5N5O3 — CID 66604093

About 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 66604093) has the molecular formula C28H26F5N5O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

• Compound Name: 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
• PubChem CID: 66604093
• Molecular Formula: C28H26F5N5O3
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.20
• IUPAC Name: 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
• SMILES: COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)N(C)CC(F)(F)F)ccc1-c1cnc(C)o1
• InChI: InChI=1S/C28H26F5N5O3/c1-16-34-14-23(41-16)19-7-6-18(12-22(19)40-3)24-35-36-25-27(9-4-10-38(24)25,26(39)37(2)15-28(31,32)33)13-17-5-8-20(29)21(30)11-17/h5-8,11-12,14H,4,9-10,13,15H2,1-3H3
• InChIKey: XFHUMMWKLDAPKN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 86.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?

The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 66604093) is 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?

The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)N(C)CC(F)(F)F)ccc1-c1cnc(C)o1.

What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?

The InChIKey is XFHUMMWKLDAPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N5O3/c1-16-34-14-23(41-16)19-7-6-18(12-22(19)40-3)24-35-36-25-27(9-4-10-38(24)25,26(39)37(2)15-28(31,32)33)13-17-5-8-20(29)21(30)11-17/h5-8,11-12,14H,4,9-10,13,15H2,1-3H3.

What are the key properties of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?

8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 575.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 66604093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).