tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate

C28H28F3N5O4 — CID 146949020

IUPACtert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
SMILESCOc1cc(C(=O)NCC(F)(F)F)ccc1Nc1nc2ccc(-c3ccc(CC(=O)OC(C)(C)C)cc3)cn2n1
InChIInChI=1S/C28H28F3N5O4/c1-27(2,3)40-24(37)13-17-5-7-18(8-6-17)20-10-12-23-34-26(35-36(23)15-20)33-21-11-9-19(14-22(21)39-4)25(38)32-16-28(29,30)31/h5-12,14-15H,13,16H2,1-4H3,(H,32,38)(H,33,35)
InChIKeyAIJBSBABSHCRBZ-UHFFFAOYSA-N
MW555.56 g/mol
LogP5.32
Rot. Bonds8

About tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate

tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate (PubChem CID 146949020) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
PubChem CID146949020
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Nametert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
SMILESCOc1cc(C(=O)NCC(F)(F)F)ccc1Nc1nc2ccc(-c3ccc(CC(=O)OC(C)(C)C)cc3)cn2n1
InChIInChI=1S/C28H28F3N5O4/c1-27(2,3)40-24(37)13-17-5-7-18(8-6-17)20-10-12-23-34-26(35-36(23)15-20)33-21-11-9-19(14-22(21)39-4)25(38)32-16-28(29,30)31/h5-12,14-15H,13,16H2,1-4H3,(H,32,38)(H,33,35)
InChIKeyAIJBSBABSHCRBZ-UHFFFAOYSA-N
XLogP5.32
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 66574816
tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 159003086
3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 67216922
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 70980322
N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 67216044
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125
3-ethoxy-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574961
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274
N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 159253885
tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123532627
5-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 159121182
3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 66574856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate (CID 146949020) is tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate is COc1cc(C(=O)NCC(F)(F)F)ccc1Nc1nc2ccc(-c3ccc(CC(=O)OC(C)(C)C)cc3)cn2n1.
What is the InChIKey of tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
The InChIKey is AIJBSBABSHCRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-27(2,3)40-24(37)13-17-5-7-18(8-6-17)20-10-12-23-34-26(35-36(23)15-20)33-21-11-9-19(14-22(21)39-4)25(38)32-16-28(29,30)31/h5-12,14-15H,13,16H2,1-4H3,(H,32,38)(H,33,35).
What are the key properties of tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate?
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate has a molecular weight of 555.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate is sourced from PubChem (CID 146949020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).