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

C29H31BrF2N10O3 — CID 129164836

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4cnn5cccnc45)c(-c4cc(Br)ccc4OC(F)F)n3)nn2)CC1
InChIInChI=1S/C29H31BrF2N10O3/c1-29(2,3)45-28(43)39-11-7-20(8-12-39)42-16-19(36-38-42)15-40-17-23(35-22-14-34-41-10-4-9-33-26(22)41)25(37-40)21-13-18(30)5-6-24(21)44-27(31)32/h4-6,9-10,13-14,16-17,20,27,35H,7-8,11-12,15H2,1-3H3
InChIKeyLCKBZABAOCJZMF-UHFFFAOYSA-N
MW685.53 g/mol
LogP5.91
Rot. Bonds8

About 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

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 (PubChem CID 129164836) has the molecular formula C29H31BrF2N10O3 and a molecular weight of 685.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129164836
Molecular FormulaC29H31BrF2N10O3
Molecular Weight685.53 g/mol
Exact Mass684.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4cnn5cccnc45)c(-c4cc(Br)ccc4OC(F)F)n3)nn2)CC1
InChIInChI=1S/C29H31BrF2N10O3/c1-29(2,3)45-28(43)39-11-7-20(8-12-39)42-16-19(36-38-42)15-40-17-23(35-22-14-34-41-10-4-9-33-26(22)41)25(37-40)21-13-18(30)5-6-24(21)44-27(31)32/h4-6,9-10,13-14,16-17,20,27,35H,7-8,11-12,15H2,1-3H3
InChIKeyLCKBZABAOCJZMF-UHFFFAOYSA-N
XLogP5.91
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
CID 175318940
3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
CID 118526157
2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid
CID 175197211
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178058
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178222
N-[5-[5-cyclobutylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158299407
tert-butyl N-[3-[3-[5-[[3-[2,5-bis(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]methyl]tetrazol-2-yl]azetidin-1-yl]-2-fluoropropyl]carbamate
CID 155421358
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522629
N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410373
N-[1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146626357
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164837
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4cnn5cccnc45)c(-c4cc(Br)ccc4OC(F)F)n3)nn2)CC1.
What is the InChIKey of 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?
The InChIKey is LCKBZABAOCJZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF2N10O3/c1-29(2,3)45-28(43)39-11-7-20(8-12-39)42-16-19(36-38-42)15-40-17-23(35-22-14-34-41-10-4-9-33-26(22)41)25(37-40)21-13-18(30)5-6-24(21)44-27(31)32/h4-6,9-10,13-14,16-17,20,27,35H,7-8,11-12,15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 685.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129164836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).