tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate

C25H28F2N6O3S — CID 129164812

IUPACtert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2Nc2cnn3cccnc23)c1
InChIInChI=1S/C25H28F2N6O3S/c1-15(2)37-16-7-8-20(35-24(26)27)17(11-16)22-19(13-32(31-22)14-21(34)36-25(3,4)5)30-18-12-29-33-10-6-9-28-23(18)33/h6-13,15,24,30H,14H2,1-5H3
InChIKeyRTHFHZYFVWKMQD-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.78
Rot. Bonds9

About tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate

tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate (PubChem CID 129164812) has the molecular formula C25H28F2N6O3S and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
PubChem CID129164812
Molecular FormulaC25H28F2N6O3S
Molecular Weight530.60 g/mol
Exact Mass530.19
IUPAC Nametert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2Nc2cnn3cccnc23)c1
InChIInChI=1S/C25H28F2N6O3S/c1-15(2)37-16-7-8-20(35-24(26)27)17(11-16)22-19(13-32(31-22)14-21(34)36-25(3,4)5)30-18-12-29-33-10-6-9-28-23(18)33/h6-13,15,24,30H,14H2,1-5H3
InChIKeyRTHFHZYFVWKMQD-UHFFFAOYSA-N
XLogP5.78
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate (CID 129164812) is tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2Nc2cnn3cccnc23)c1.
What is the InChIKey of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
The InChIKey is RTHFHZYFVWKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O3S/c1-15(2)37-16-7-8-20(35-24(26)27)17(11-16)22-19(13-32(31-22)14-21(34)36-25(3,4)5)30-18-12-29-33-10-6-9-28-23(18)33/h6-13,15,24,30H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate has a molecular weight of 530.60 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 129164812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).