2-[8-(3-chloro-4-fluorophenoxy)-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

C26H26ClFN4O4 — CID 66603958

IUPAC2-[8-(3-chloro-4-fluorophenoxy)-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(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C26H26ClFN4O4/c1-15-29-14-22(35-15)18-8-6-16(12-21(18)34-4)23-30-31-24-26(25(2,3)33,10-5-11-32(23)24)36-17-7-9-20(28)19(27)13-17/h6-9,12-14,33H,5,10-11H2,1-4H3
InChIKeyIBXFWTUJQZVKBP-UHFFFAOYSA-N
MW512.97 g/mol
LogP5.55
Rot. Bonds6

About 2-[8-(3-chloro-4-fluorophenoxy)-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-(3-chloro-4-fluorophenoxy)-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 66603958) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-[8-(3-chloro-4-fluorophenoxy)-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-(3-chloro-4-fluorophenoxy)-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 CID66603958
Molecular FormulaC26H26ClFN4O4
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Name2-[8-(3-chloro-4-fluorophenoxy)-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(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C26H26ClFN4O4/c1-15-29-14-22(35-15)18-8-6-16(12-21(18)34-4)23-30-31-24-26(25(2,3)33,10-5-11-32(23)24)36-17-7-9-20(28)19(27)13-17/h6-9,12-14,33H,5,10-11H2,1-4H3
InChIKeyIBXFWTUJQZVKBP-UHFFFAOYSA-N
XLogP5.55
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-(3-chloro-4-fluorophenoxy)-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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-chloro-4-fluorophenoxy)-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-(3-chloro-4-fluorophenoxy)-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 66603958) is 2-[8-(3-chloro-4-fluorophenoxy)-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-(3-chloro-4-fluorophenoxy)-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-(3-chloro-4-fluorophenoxy)-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(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-[8-(3-chloro-4-fluorophenoxy)-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 IBXFWTUJQZVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-15-29-14-22(35-15)18-8-6-16(12-21(18)34-4)23-30-31-24-26(25(2,3)33,10-5-11-32(23)24)36-17-7-9-20(28)19(27)13-17/h6-9,12-14,33H,5,10-11H2,1-4H3.
What are the key properties of 2-[8-(3-chloro-4-fluorophenoxy)-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-(3-chloro-4-fluorophenoxy)-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 512.97 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-chloro-4-fluorophenoxy)-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 66603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).