2-[8-[(3,4-difluorophenyl)methyl]-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

C27H28F2N4O3 — CID 66603942

IUPAC2-[8-[(3,4-difluorophenyl)methyl]-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(Cc2ccc(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H28F2N4O3/c1-16-30-15-23(36-16)19-8-7-18(13-22(19)35-4)24-31-32-25-27(26(2,3)34,10-5-11-33(24)25)14-17-6-9-20(28)21(29)12-17/h6-9,12-13,15,34H,5,10-11,14H2,1-4H3
InChIKeyRCGQQSTUEPZNKJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.24
Rot. Bonds6

About 2-[8-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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 66603942) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[8-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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 CID66603942
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-[8-[(3,4-difluorophenyl)methyl]-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(Cc2ccc(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H28F2N4O3/c1-16-30-15-23(36-16)19-8-7-18(13-22(19)35-4)24-31-32-25-27(26(2,3)34,10-5-11-33(24)25)14-17-6-9-20(28)21(29)12-17/h6-9,12-13,15,34H,5,10-11,14H2,1-4H3
InChIKeyRCGQQSTUEPZNKJ-UHFFFAOYSA-N
XLogP5.24
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[8-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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 66603942) is 2-[8-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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(Cc2ccc(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-[8-[(3,4-difluorophenyl)methyl]-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 RCGQQSTUEPZNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-30-15-23(36-16)19-8-7-18(13-22(19)35-4)24-31-32-25-27(26(2,3)34,10-5-11-33(24)25)14-17-6-9-20(28)21(29)12-17/h6-9,12-13,15,34H,5,10-11,14H2,1-4H3.
What are the key properties of 2-[8-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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 494.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3,4-difluorophenyl)methyl]-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 66603942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).