[[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

C32H38F2N10O3S — CID 129178091

IUPAC[[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCN(C5CCOC5)CC4)nn3)cc2NC(O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H38F2N10O3S/c1-20(2)48-24-4-5-28(47-32(33)34)25(14-24)29-27(37-31(45)26-15-36-43-10-3-9-35-30(26)43)18-42(39-29)16-21-17-44(40-38-21)22-6-11-41(12-7-22)23-8-13-46-19-23/h3-5,9-10,14-15,17-18,20,22-23,31-32,37,45H,6-8,11-13,16,19H2,1-2H3
InChIKeyUYBCFDHVAPWHLM-UHFFFAOYSA-N
MW680.79 g/mol
LogP4.86
Rot. Bonds12

About [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

[[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (PubChem CID 129178091) has the molecular formula C32H38F2N10O3S and a molecular weight of 680.79 g/mol. Its IUPAC name is [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.

Molecular Properties

Compound Name[[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
PubChem CID129178091
Molecular FormulaC32H38F2N10O3S
Molecular Weight680.79 g/mol
Exact Mass680.28
IUPAC Name[[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCN(C5CCOC5)CC4)nn3)cc2NC(O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H38F2N10O3S/c1-20(2)48-24-4-5-28(47-32(33)34)25(14-24)29-27(37-31(45)26-15-36-43-10-3-9-35-30(26)43)18-42(39-29)16-21-17-44(40-38-21)22-6-11-41(12-7-22)23-8-13-46-19-23/h3-5,9-10,14-15,17-18,20,22-23,31-32,37,45H,6-8,11-13,16,19H2,1-2H3
InChIKeyUYBCFDHVAPWHLM-UHFFFAOYSA-N
XLogP4.86
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The IUPAC name of [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (CID 129178091) is [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.
What is the SMILES notation for [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The canonical SMILES for [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is CC(C)Sc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCN(C5CCOC5)CC4)nn3)cc2NC(O)c2cnn3cccnc23)c1.
What is the InChIKey of [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The InChIKey is UYBCFDHVAPWHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N10O3S/c1-20(2)48-24-4-5-28(47-32(33)34)25(14-24)29-27(37-31(45)26-15-36-43-10-3-9-35-30(26)43)18-42(39-29)16-21-17-44(40-38-21)22-6-11-41(12-7-22)23-8-13-46-19-23/h3-5,9-10,14-15,17-18,20,22-23,31-32,37,45H,6-8,11-13,16,19H2,1-2H3.
What are the key properties of [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
[[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol has a molecular weight of 680.79 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[[1-[1-(oxolan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is sourced from PubChem (CID 129178091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).