tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H36F2N8O6 — CID 135378859

IUPACtert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)ccc2OC(F)F)n1
InChIInChI=1S/C35H36F2N8O6/c1-35(2,3)51-34(48)43-14-11-21-7-8-23(15-22(21)18-43)49-24-9-10-28(50-33(36)37)25(16-24)30-27(19-44(41-30)20-29(46)42(4)5)40-32(47)26-17-39-45-13-6-12-38-31(26)45/h6-10,12-13,15-17,19,33H,11,14,18,20H2,1-5H3,(H,40,47)
InChIKeyKHHXJNDHMGNSJG-UHFFFAOYSA-N
MW702.72 g/mol
LogP5.62
Rot. Bonds9

About tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135378859) has the molecular formula C35H36F2N8O6 and a molecular weight of 702.72 g/mol. Its IUPAC name is tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135378859
Molecular FormulaC35H36F2N8O6
Molecular Weight702.72 g/mol
Exact Mass702.27
IUPAC Nametert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)ccc2OC(F)F)n1
InChIInChI=1S/C35H36F2N8O6/c1-35(2,3)51-34(48)43-14-11-21-7-8-23(15-22(21)18-43)49-24-9-10-28(50-33(36)37)25(16-24)30-27(19-44(41-30)20-29(46)42(4)5)40-32(47)26-17-39-45-13-6-12-38-31(26)45/h6-10,12-13,15-17,19,33H,11,14,18,20H2,1-5H3,(H,40,47)
InChIKeyKHHXJNDHMGNSJG-UHFFFAOYSA-N
XLogP5.62
TPSA145.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

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CID 118522350
CID 118522351
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CID 118522356
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CID 118522369
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CID 118522385
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CID 118522391
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CID 118522428
CID 118522428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135378859) is tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)ccc2OC(F)F)n1.
What is the InChIKey of tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KHHXJNDHMGNSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O6/c1-35(2,3)51-34(48)43-14-11-21-7-8-23(15-22(21)18-43)49-24-9-10-28(50-33(36)37)25(16-24)30-27(19-44(41-30)20-29(46)42(4)5)40-32(47)26-17-39-45-13-6-12-38-31(26)45/h6-10,12-13,15-17,19,33H,11,14,18,20H2,1-5H3,(H,40,47).
What are the key properties of tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 702.72 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(difluoromethoxy)-3-[1-[2-(dimethylamino)-2-oxoethyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135378859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).