tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

C30H34F2N10O3S — CID 129164847

IUPACtert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCSc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc2Nc2cnn3cccnc23)c1
InChIInChI=1S/C30H34F2N10O3S/c1-30(2,3)45-29(43)39-12-8-20(9-13-39)42-17-19(36-38-42)16-40-18-24(35-23-15-34-41-11-5-10-33-27(23)41)26(37-40)22-14-21(46-4)6-7-25(22)44-28(31)32/h5-7,10-11,14-15,17-18,20,28,35H,8-9,12-13,16H2,1-4H3
InChIKeyVPUOCXRRVVJNJK-UHFFFAOYSA-N
MW652.73 g/mol
LogP5.87
Rot. Bonds9

About tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 129164847) has the molecular formula C30H34F2N10O3S and a molecular weight of 652.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID129164847
Molecular FormulaC30H34F2N10O3S
Molecular Weight652.73 g/mol
Exact Mass652.25
IUPAC Nametert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCSc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc2Nc2cnn3cccnc23)c1
InChIInChI=1S/C30H34F2N10O3S/c1-30(2,3)45-29(43)39-12-8-20(9-13-39)42-17-19(36-38-42)16-40-18-24(35-23-15-34-41-11-5-10-33-27(23)41)26(37-40)22-14-21(46-4)6-7-25(22)44-28(31)32/h5-7,10-11,14-15,17-18,20,28,35H,8-9,12-13,16H2,1-4H3
InChIKeyVPUOCXRRVVJNJK-UHFFFAOYSA-N
XLogP5.87
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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

US11155557, Example 88
CID 135186850
US11155557, Example 99
CID 135186851
US11155557, Example 80
CID 135186971
US11155557, Example 105
CID 135197195
US11155557, Example 111
CID 135197201
US11155557, Example 13
CID 135200225
US11155557, Example 51
CID 142393113
US11155557, Example 83
CID 142393114
US11155557, Example 79
CID 142393125
US11155557, Example 50
CID 142393132
US11155557, Example 103
CID 142393134
US11155557, Example 90
CID 142393138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (CID 129164847) is tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is CSc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc2Nc2cnn3cccnc23)c1.
What is the InChIKey of tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VPUOCXRRVVJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N10O3S/c1-30(2,3)45-29(43)39-12-8-20(9-13-39)42-17-19(36-38-42)16-40-18-24(35-23-15-34-41-11-5-10-33-27(23)41)26(37-40)22-14-21(46-4)6-7-25(22)44-28(31)32/h5-7,10-11,14-15,17-18,20,28,35H,8-9,12-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 652.73 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129164847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).