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

C27H24F5N5O3 — CID 66604236

IUPAC8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCOc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H24F5N5O3/c1-15-33-13-22(40-15)18-6-5-17(11-21(18)39-2)23-35-36-24-26(8-3-9-37(23)24,25(38)34-14-27(30,31)32)12-16-4-7-19(28)20(29)10-16/h4-7,10-11,13H,3,8-9,12,14H2,1-2H3,(H,34,38)
InChIKeyQHMXFHRVNFRKSC-UHFFFAOYSA-N
MW561.51 g/mol
LogP5.15
Rot. Bonds7

About 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-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-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 66604236) has the molecular formula C27H24F5N5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID66604236
Molecular FormulaC27H24F5N5O3
Molecular Weight561.51 g/mol
Exact Mass561.18
IUPAC Name8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCOc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H24F5N5O3/c1-15-33-13-22(40-15)18-6-5-17(11-21(18)39-2)23-35-36-24-26(8-3-9-37(23)24,25(38)34-14-27(30,31)32)12-16-4-7-19(28)20(29)10-16/h4-7,10-11,13H,3,8-9,12,14H2,1-2H3,(H,34,38)
InChIKeyQHMXFHRVNFRKSC-UHFFFAOYSA-N
XLogP5.15
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 66604236) is 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-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-(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-(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)NCC(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-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is QHMXFHRVNFRKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O3/c1-15-33-13-22(40-15)18-6-5-17(11-21(18)39-2)23-35-36-24-26(8-3-9-37(23)24,25(38)34-14-27(30,31)32)12-16-4-7-19(28)20(29)10-16/h4-7,10-11,13H,3,8-9,12,14H2,1-2H3,(H,34,38).
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-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-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 561.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 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-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 66604236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).