tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate

C32H31F2N7O6 — CID 164729934

IUPACtert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3cccc(C4(O)CN(C(=O)OC(C)(C)C)C4)c3)ccc2OC(F)F)n1
InChIInChI=1S/C32H31F2N7O6/c1-31(2,3)47-30(43)40-17-32(44,18-40)19-7-5-8-20(13-19)45-21-9-10-25(46-29(33)34)22(14-21)26-24(16-39(4)38-26)37-28(42)23-15-36-41-12-6-11-35-27(23)41/h5-16,29,44H,17-18H2,1-4H3,(H,37,42)
InChIKeyZEVJBQGZLUUSND-UHFFFAOYSA-N
MW647.64 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 164729934) has the molecular formula C32H31F2N7O6 and a molecular weight of 647.64 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID164729934
Molecular FormulaC32H31F2N7O6
Molecular Weight647.64 g/mol
Exact Mass647.23
IUPAC Nametert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3cccc(C4(O)CN(C(=O)OC(C)(C)C)C4)c3)ccc2OC(F)F)n1
InChIInChI=1S/C32H31F2N7O6/c1-31(2,3)47-30(43)40-17-32(44,18-40)19-7-5-8-20(13-19)45-21-9-10-25(46-29(33)34)22(14-21)26-24(16-39(4)38-26)37-28(42)23-15-36-41-12-6-11-35-27(23)41/h5-16,29,44H,17-18H2,1-4H3,(H,37,42)
InChIKeyZEVJBQGZLUUSND-UHFFFAOYSA-N
XLogP5.21
TPSA145.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164730016
N-[3-[2-(difluoromethoxy)-5-[3-(1-hydroxycyclobutyl)-5-methylphenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164970687
N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729974
N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729998
N-[3-[2-(difluoromethoxy)-5-[1-(3-methylcyclobutyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164949978
N-[3-[2-(difluoromethoxy)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729976
N-[3-[2-(difluoromethoxy)-5-(1-pyrrolidin-3-ylpyrazol-4-yl)oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729839
N-[3-[2-(difluoromethoxy)-5-[3-(morpholin-4-ylmethyl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164730019
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178158
N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729995
N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164993275
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 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate (CID 164729934) is tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3cccc(C4(O)CN(C(=O)OC(C)(C)C)C4)c3)ccc2OC(F)F)n1.
What is the InChIKey of tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is ZEVJBQGZLUUSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O6/c1-31(2,3)47-30(43)40-17-32(44,18-40)19-7-5-8-20(13-19)45-21-9-10-25(46-29(33)34)22(14-21)26-24(16-39(4)38-26)37-28(42)23-15-36-41-12-6-11-35-27(23)41/h5-16,29,44H,17-18H2,1-4H3,(H,37,42).
What are the key properties of tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 647.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(difluoromethoxy)-3-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]phenyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 164729934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).