tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate

C32H41ClN8O3 — CID 134363016

IUPACtert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C32H41ClN8O3/c1-31(2,3)44-30(43)39-15-10-23(11-16-39)20-40-21-26(19-34-40)35-29-36-28-27(5-4-14-41(28)37-29)38-17-12-32(22-42,13-18-38)24-6-8-25(33)9-7-24/h4-9,14,19,21,23,42H,10-13,15-18,20,22H2,1-3H3,(H,35,37)
InChIKeyPIUUBWJEBZOZCI-UHFFFAOYSA-N
MW621.19 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 134363016) has the molecular formula C32H41ClN8O3 and a molecular weight of 621.19 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID134363016
Molecular FormulaC32H41ClN8O3
Molecular Weight621.19 g/mol
Exact Mass620.30
IUPAC Nametert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C32H41ClN8O3/c1-31(2,3)44-30(43)39-15-10-23(11-16-39)20-40-21-26(19-34-40)35-29-36-28-27(5-4-14-41(28)37-29)38-17-12-32(22-42,13-18-38)24-6-8-25(33)9-7-24/h4-9,14,19,21,23,42H,10-13,15-18,20,22H2,1-3H3,(H,35,37)
InChIKeyPIUUBWJEBZOZCI-UHFFFAOYSA-N
XLogP5.50
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.19
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;8-bromo-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;[4-(4-chlorophenyl)-1-[2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;[4-(4-chlorophenyl)-1-[2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 158219807
ethane;[4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl] thiohypofluorite
CID 145148032
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-(4-chlorophenyl)-4-(isocyanomethyl)piperidine-1-carboxylate;1-chloro-4-[1-(isocyanomethyl)cyclohexyl]benzene;4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;ethyl 2-[4-(4-chlorophenyl)-1-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]acetate
CID 157064672
2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269858
2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269808
2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile
CID 134363038
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol
CID 159984141
4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 135356669
methyl 3-[4-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-formyloxyamino]pyrazol-1-yl]acetyl]piperazin-1-yl]propanoate
CID 130315652
2-[4-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 129246930
2-[4-[[8-[8-(3,3-difluorocyclobutanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269857
3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile
CID 138706718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 134363016) is tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PIUUBWJEBZOZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN8O3/c1-31(2,3)44-30(43)39-15-10-23(11-16-39)20-40-21-26(19-34-40)35-29-36-28-27(5-4-14-41(28)37-29)38-17-12-32(22-42,13-18-38)24-6-8-25(33)9-7-24/h4-9,14,19,21,23,42H,10-13,15-18,20,22H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 621.19 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134363016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).