[[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

C32H36F2N10O4S — CID 146411538

IUPAC[[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
SMILESOC(Nc1cn(Cc2cn(C3CCN([C@@H]4CCOC4)CC3)nn2)nc1-c1cc(SC2COC2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H36F2N10O4S/c33-32(34)48-28-3-2-23(49-24-18-47-19-24)12-25(28)29-27(37-31(45)26-13-36-43-8-1-7-35-30(26)43)16-42(39-29)14-20-15-44(40-38-20)21-4-9-41(10-5-21)22-6-11-46-17-22/h1-3,7-8,12-13,15-16,21-22,24,31-32,37,45H,4-6,9-11,14,17-19H2/t22-,31?/m1/s1
InChIKeyQTTJTCRGMBVJQD-HJZHLRNFSA-N
MW694.77 g/mol
LogP3.85
Rot. Bonds12

About [[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (PubChem CID 146411538) has the molecular formula C32H36F2N10O4S and a molecular weight of 694.77 g/mol. Its IUPAC name is [[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
PubChem CID146411538
Molecular FormulaC32H36F2N10O4S
Molecular Weight694.77 g/mol
Exact Mass694.26
IUPAC Name[[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
SMILESOC(Nc1cn(Cc2cn(C3CCN([C@@H]4CCOC4)CC3)nn2)nc1-c1cc(SC2COC2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H36F2N10O4S/c33-32(34)48-28-3-2-23(49-24-18-47-19-24)12-25(28)29-27(37-31(45)26-13-36-43-8-1-7-35-30(26)43)16-42(39-29)14-20-15-44(40-38-20)21-4-9-41(10-5-21)22-6-11-46-17-22/h1-3,7-8,12-13,15-16,21-22,24,31-32,37,45H,4-6,9-11,14,17-19H2/t22-,31?/m1/s1
InChIKeyQTTJTCRGMBVJQD-HJZHLRNFSA-N
XLogP3.85
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (CID 146411538) is [[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is OC(Nc1cn(Cc2cn(C3CCN([C@@H]4CCOC4)CC3)nn2)nc1-c1cc(SC2COC2)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of [[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The InChIKey is QTTJTCRGMBVJQD-HJZHLRNFSA-N. The full InChI is InChI=1S/C32H36F2N10O4S/c33-32(34)48-28-3-2-23(49-24-18-47-19-24)12-25(28)29-27(37-31(45)26-13-36-43-8-1-7-35-30(26)43)16-42(39-29)14-20-15-44(40-38-20)21-4-9-41(10-5-21)22-6-11-46-17-22/h1-3,7-8,12-13,15-16,21-22,24,31-32,37,45H,4-6,9-11,14,17-19H2/t22-,31?/m1/s1.
What are the key properties of [[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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 694.77 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[1-[1-[(3R)-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 146411538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).