2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide

C22H17F2N7O2S — CID 170553677

IUPAC2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide
SMILESCc1nn(-c2cc(SCC(N)=O)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12
InChIInChI=1S/C22H17F2N7O2S/c1-12-14-9-27-16(15-10-28-30-6-2-5-26-21(15)30)8-17(14)31(29-12)18-7-13(34-11-20(25)32)3-4-19(18)33-22(23)24/h2-10,22H,11H2,1H3,(H2,25,32)
InChIKeyPTJCCACDAUEYLH-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.62
Rot. Bonds7

About 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide

2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide (PubChem CID 170553677) has the molecular formula C22H17F2N7O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide
PubChem CID170553677
Molecular FormulaC22H17F2N7O2S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC Name2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide
SMILESCc1nn(-c2cc(SCC(N)=O)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12
InChIInChI=1S/C22H17F2N7O2S/c1-12-14-9-27-16(15-10-28-30-6-2-5-26-21(15)30)8-17(14)31(29-12)18-7-13(34-11-20(25)32)3-4-19(18)33-22(23)24/h2-10,22H,11H2,1H3,(H2,25,32)
InChIKeyPTJCCACDAUEYLH-UHFFFAOYSA-N
XLogP3.62
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide?
The IUPAC name of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide (CID 170553677) is 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide is Cc1nn(-c2cc(SCC(N)=O)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide?
The InChIKey is PTJCCACDAUEYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O2S/c1-12-14-9-27-16(15-10-28-30-6-2-5-26-21(15)30)8-17(14)31(29-12)18-7-13(34-11-20(25)32)3-4-19(18)33-22(23)24/h2-10,22H,11H2,1H3,(H2,25,32).
What are the key properties of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide?
2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide has a molecular weight of 481.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanylacetamide is sourced from PubChem (CID 170553677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).