1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine

C23H18F2N6O2S — CID 170553669

IUPAC1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine
SMILESCc1nn(-c2cc(SC3COC3)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12
InChIInChI=1S/C23H18F2N6O2S/c1-13-16-9-27-18(17-10-28-30-6-2-5-26-22(17)30)8-19(16)31(29-13)20-7-14(34-15-11-32-12-15)3-4-21(20)33-23(24)25/h2-10,15,23H,11-12H2,1H3
InChIKeyNCODTJNSBMMHIC-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.53
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine

1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine (PubChem CID 170553669) has the molecular formula C23H18F2N6O2S and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine
PubChem CID170553669
Molecular FormulaC23H18F2N6O2S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Name1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine
SMILESCc1nn(-c2cc(SC3COC3)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12
InChIInChI=1S/C23H18F2N6O2S/c1-13-16-9-27-18(17-10-28-30-6-2-5-26-22(17)30)8-19(16)31(29-13)20-7-14(34-15-11-32-12-15)3-4-21(20)33-23(24)25/h2-10,15,23H,11-12H2,1H3
InChIKeyNCODTJNSBMMHIC-UHFFFAOYSA-N
XLogP4.53
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
The IUPAC name of 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine (CID 170553669) is 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine is Cc1nn(-c2cc(SC3COC3)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
The InChIKey is NCODTJNSBMMHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2S/c1-13-16-9-27-18(17-10-28-30-6-2-5-26-22(17)30)8-19(16)31(29-13)20-7-14(34-15-11-32-12-15)3-4-21(20)33-23(24)25/h2-10,15,23H,11-12H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine has a molecular weight of 480.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 170553669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).