[1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate

C23H16F5N3O3 — CID 68954606

IUPAC[1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(CO)c1ccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)cc1)C(F)(F)F
InChIInChI=1S/C23H16F5N3O3/c24-17-7-6-16(18(25)10-17)9-13-1-8-20-29-30-21(31(20)11-13)15-4-2-14(3-5-15)19(12-32)34-22(33)23(26,27)28/h1-8,10-11,19,32H,9,12H2
InChIKeyRAWJTAIEBJLYJJ-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.40
Rot. Bonds6

About [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate

[1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate (PubChem CID 68954606) has the molecular formula C23H16F5N3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate
PubChem CID68954606
Molecular FormulaC23H16F5N3O3
Molecular Weight477.39 g/mol
Exact Mass477.11
IUPAC Name[1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(CO)c1ccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)cc1)C(F)(F)F
InChIInChI=1S/C23H16F5N3O3/c24-17-7-6-16(18(25)10-17)9-13-1-8-20-29-30-21(31(20)11-13)15-4-2-14(3-5-15)19(12-32)34-22(33)23(26,27)28/h1-8,10-11,19,32H,9,12H2
InChIKeyRAWJTAIEBJLYJJ-UHFFFAOYSA-N
XLogP4.40
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate (CID 68954606) is [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate is O=C(OC(CO)c1ccc(-c2nnc3ccc(Cc4ccc(F)cc4F)cn23)cc1)C(F)(F)F.
What is the InChIKey of [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate?
The InChIKey is RAWJTAIEBJLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N3O3/c24-17-7-6-16(18(25)10-17)9-13-1-8-20-29-30-21(31(20)11-13)15-4-2-14(3-5-15)19(12-32)34-22(33)23(26,27)28/h1-8,10-11,19,32H,9,12H2.
What are the key properties of [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate?
[1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate has a molecular weight of 477.39 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]-2-hydroxyethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68954606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).