2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

C27H28F2N4O4 — CID 123929525

IUPAC2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3(Oc2ccc(C(F)F)cc2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H28F2N4O4/c1-16-30-15-22(36-16)20-11-8-18(14-21(20)35-4)24-31-32-25-27(26(2,3)34,12-5-13-33(24)25)37-19-9-6-17(7-10-19)23(28)29/h6-11,14-15,23,34H,5,12-13H2,1-4H3
InChIKeyXWEHRZFUDGCCSX-UHFFFAOYSA-N
MW510.54 g/mol
LogP5.69
Rot. Bonds7

About 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (PubChem CID 123929525) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
PubChem CID123929525
Molecular FormulaC27H28F2N4O4
Molecular Weight510.54 g/mol
Exact Mass510.21
IUPAC Name2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3(Oc2ccc(C(F)F)cc2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H28F2N4O4/c1-16-30-15-22(36-16)20-11-8-18(14-21(20)35-4)24-31-32-25-27(26(2,3)34,12-5-13-33(24)25)37-19-9-6-17(7-10-19)23(28)29/h6-11,14-15,23,34H,5,12-13H2,1-4H3
InChIKeyXWEHRZFUDGCCSX-UHFFFAOYSA-N
XLogP5.69
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The IUPAC name of 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (CID 123929525) is 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The canonical SMILES for 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is COc1cc(-c2nnc3n2CCCC3(Oc2ccc(C(F)F)cc2)C(C)(C)O)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The InChIKey is XWEHRZFUDGCCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c1-16-30-15-22(36-16)20-11-8-18(14-21(20)35-4)24-31-32-25-27(26(2,3)34,12-5-13-33(24)25)37-19-9-6-17(7-10-19)23(28)29/h6-11,14-15,23,34H,5,12-13H2,1-4H3.
What are the key properties of 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol has a molecular weight of 510.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 123929525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).