tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

C22H27BrN10O2 — CID 153278090

IUPACtert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(CC3N=CC(Nc4nc5c(Br)cccn5n4)=N3)nn2)CC1
InChIInChI=1S/C22H27BrN10O2/c1-22(2,3)35-21(34)31-9-6-15(7-10-31)33-13-14(28-30-33)11-17-24-12-18(25-17)26-20-27-19-16(23)5-4-8-32(19)29-20/h4-5,8,12-13,15,17H,6-7,9-11H2,1-3H3,(H,25,26,29)
InChIKeyCARGKHVRUAZECJ-UHFFFAOYSA-N
MW543.43 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 153278090) has the molecular formula C22H27BrN10O2 and a molecular weight of 543.43 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID153278090
Molecular FormulaC22H27BrN10O2
Molecular Weight543.43 g/mol
Exact Mass542.15
IUPAC Nametert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(CC3N=CC(Nc4nc5c(Br)cccn5n4)=N3)nn2)CC1
InChIInChI=1S/C22H27BrN10O2/c1-22(2,3)35-21(34)31-9-6-15(7-10-31)33-13-14(28-30-33)11-17-24-12-18(25-17)26-20-27-19-16(23)5-4-8-32(19)29-20/h4-5,8,12-13,15,17H,6-7,9-11H2,1-3H3,(H,25,26,29)
InChIKeyCARGKHVRUAZECJ-UHFFFAOYSA-N
XLogP3.12
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-bromo-N-[1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 134363074
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride
CID 161395222
tert-butyl 4-[4-[[3-[5-bromo-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
CID 129164836
tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 134161790
tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 59612509
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
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
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (CID 153278090) is tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(CC3N=CC(Nc4nc5c(Br)cccn5n4)=N3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CARGKHVRUAZECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN10O2/c1-22(2,3)35-21(34)31-9-6-15(7-10-31)33-13-14(28-30-33)11-17-24-12-18(25-17)26-20-27-19-16(23)5-4-8-32(19)29-20/h4-5,8,12-13,15,17H,6-7,9-11H2,1-3H3,(H,25,26,29).
What are the key properties of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 543.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-2H-imidazol-2-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153278090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).