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

C31H33F5N12O5 — CID 155421358

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC(F)CN1CC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)C1
InChIInChI=1S/C31H33F5N12O5/c1-31(2,3)53-30(50)38-10-17(32)12-45-13-18(14-45)48-42-24(41-44-48)16-46-15-22(40-27(49)21-11-39-47-8-4-7-37-26(21)47)25(43-46)20-9-19(51-28(33)34)5-6-23(20)52-29(35)36/h4-9,11,15,17-18,28-29H,10,12-14,16H2,1-3H3,(H,38,50)(H,40,49)
InChIKeyZORKYOQFLXLJAX-UHFFFAOYSA-N
MW748.67 g/mol
LogP3.80
Rot. Bonds14

About 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

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 (PubChem CID 155421358) has the molecular formula C31H33F5N12O5 and a molecular weight of 748.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155421358
Molecular FormulaC31H33F5N12O5
Molecular Weight748.67 g/mol
Exact Mass748.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC(F)CN1CC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)C1
InChIInChI=1S/C31H33F5N12O5/c1-31(2,3)53-30(50)38-10-17(32)12-45-13-18(14-45)48-42-24(41-44-48)16-46-15-22(40-27(49)21-11-39-47-8-4-7-37-26(21)47)25(43-46)20-9-19(51-28(33)34)5-6-23(20)52-29(35)36/h4-9,11,15,17-18,28-29H,10,12-14,16H2,1-3H3,(H,38,50)(H,40,49)
InChIKeyZORKYOQFLXLJAX-UHFFFAOYSA-N
XLogP3.80
TPSA180.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

N-[1-[[2-[1-(2-aminoethyl)azetidin-3-yl]tetrazol-5-yl]methyl]-3-[2,5-bis(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410330
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-[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
N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[3-[2-(dimethylamino)ethyl-methylamino]cyclobutyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410332
N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[(1-methylazetidin-3-yl)methyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410358
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177966
[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
CID 155421348
N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138690604
N-[3-[2-(difluoromethoxy)-5-[1-[(3-hydroxy-1-methylazetidin-3-yl)methyl]pyrazol-4-yl]oxyphenyl]-1-ethylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729987
N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142477399
N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155429365
N-[3-[2-(difluoromethoxy)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(F)CN1CC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)C1.
What is the InChIKey of 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?
The InChIKey is ZORKYOQFLXLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N12O5/c1-31(2,3)53-30(50)38-10-17(32)12-45-13-18(14-45)48-42-24(41-44-48)16-46-15-22(40-27(49)21-11-39-47-8-4-7-37-26(21)47)25(43-46)20-9-19(51-28(33)34)5-6-23(20)52-29(35)36/h4-9,11,15,17-18,28-29H,10,12-14,16H2,1-3H3,(H,38,50)(H,40,49).
What are the key properties of 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?
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 has a molecular weight of 748.67 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155421358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).