tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate

C23H26FN7O2 — CID 68589048

IUPACtert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2cccc3nc(Nc4ccc(C#N)c(F)c4)nn23)C1
InChIInChI=1S/C23H26FN7O2/c1-23(2,3)33-22(32)30-11-5-6-17(14-30)26-19-7-4-8-20-28-21(29-31(19)20)27-16-10-9-15(13-25)18(24)12-16/h4,7-10,12,17,26H,5-6,11,14H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeySGUKHPSVIUDSCK-KRWDZBQOSA-N
MW451.51 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 68589048) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
PubChem CID68589048
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Nametert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2cccc3nc(Nc4ccc(C#N)c(F)c4)nn23)C1
InChIInChI=1S/C23H26FN7O2/c1-23(2,3)33-22(32)30-11-5-6-17(14-30)26-19-7-4-8-20-28-21(29-31(19)20)27-16-10-9-15(13-25)18(24)12-16/h4,7-10,12,17,26H,5-6,11,14H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeySGUKHPSVIUDSCK-KRWDZBQOSA-N
XLogP4.30
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[[3-cyano-5-fluoro-6-[6-(2-hydroxypropan-2-yl)-7-methoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 177159611
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
CID 68587043
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate (CID 68589048) is tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2cccc3nc(Nc4ccc(C#N)c(F)c4)nn23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is SGUKHPSVIUDSCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-23(2,3)33-22(32)30-11-5-6-17(14-30)26-19-7-4-8-20-28-21(29-31(19)20)27-16-10-9-15(13-25)18(24)12-16/h4,7-10,12,17,26H,5-6,11,14H2,1-3H3,(H,27,29)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 451.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68589048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).