3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C21H20F4N4OS — CID 69204797

IUPAC3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3C=CC(=O)NCC(F)(F)F)cn12
InChIInChI=1S/C21H20F4N4OS/c1-20(2,3)19-28-27-17-8-6-15(11-29(17)19)31-16-7-5-14(22)10-13(16)4-9-18(30)26-12-21(23,24)25/h4-11H,12H2,1-3H3,(H,26,30)
InChIKeyUKPAENRZGFOCCQ-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.01
Rot. Bonds5

About 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 69204797) has the molecular formula C21H20F4N4OS and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID69204797
Molecular FormulaC21H20F4N4OS
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3C=CC(=O)NCC(F)(F)F)cn12
InChIInChI=1S/C21H20F4N4OS/c1-20(2,3)19-28-27-17-8-6-15(11-29(17)19)31-16-7-5-14(22)10-13(16)4-9-18(30)26-12-21(23,24)25/h4-11H,12H2,1-3H3,(H,26,30)
InChIKeyUKPAENRZGFOCCQ-UHFFFAOYSA-N
XLogP5.01
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 69204797) is 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is CC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3C=CC(=O)NCC(F)(F)F)cn12.
What is the InChIKey of 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is UKPAENRZGFOCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4OS/c1-20(2,3)19-28-27-17-8-6-15(11-29(17)19)31-16-7-5-14(22)10-13(16)4-9-18(30)26-12-21(23,24)25/h4-11H,12H2,1-3H3,(H,26,30).
What are the key properties of 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 452.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]-5-fluorophenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 69204797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).