5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole

C28H30F2N4O3 — CID 66603789

IUPAC5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole
SMILESCCC(C)COC1(c2ccc(F)c(F)c2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21
InChIInChI=1S/C28H30F2N4O3/c1-5-17(2)16-36-28(20-8-10-22(29)23(30)14-20)11-6-12-34-26(32-33-27(28)34)19-7-9-21(24(13-19)35-4)25-15-31-18(3)37-25/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3
InChIKeyHLUVSOBECXBGCC-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.30
Rot. Bonds8

About 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole

5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole (PubChem CID 66603789) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole
PubChem CID66603789
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Name5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole
SMILESCCC(C)COC1(c2ccc(F)c(F)c2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21
InChIInChI=1S/C28H30F2N4O3/c1-5-17(2)16-36-28(20-8-10-22(29)23(30)14-20)11-6-12-34-26(32-33-27(28)34)19-7-9-21(24(13-19)35-4)25-15-31-18(3)37-25/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3
InChIKeyHLUVSOBECXBGCC-UHFFFAOYSA-N
XLogP6.30
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
The IUPAC name of 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole (CID 66603789) is 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole is CCC(C)COC1(c2ccc(F)c(F)c2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21.
What is the InChIKey of 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
The InChIKey is HLUVSOBECXBGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-5-17(2)16-36-28(20-8-10-22(29)23(30)14-20)11-6-12-34-26(32-33-27(28)34)19-7-9-21(24(13-19)35-4)25-15-31-18(3)37-25/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3.
What are the key properties of 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole?
5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole has a molecular weight of 508.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-(3,4-difluorophenyl)-8-(2-methylbutoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 66603789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).