4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol

C21H18F3N5O2S — CID 126708533

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol
SMILESOC(Nc1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)31-16-7-3-1-5-12(16)13-9-10-29-18(26-13)15(11-25-29)27-19(30)20-28-14-6-2-4-8-17(14)32-20/h1,3,5,7,9-11,19,27,30H,2,4,6,8H2
InChIKeyNSJVCVMXTRUPFQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.73
Rot. Bonds5

About 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol

4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol (PubChem CID 126708533) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol
PubChem CID126708533
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol
SMILESOC(Nc1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)31-16-7-3-1-5-12(16)13-9-10-29-18(26-13)15(11-25-29)27-19(30)20-28-14-6-2-4-8-17(14)32-20/h1,3,5,7,9-11,19,27,30H,2,4,6,8H2
InChIKeyNSJVCVMXTRUPFQ-UHFFFAOYSA-N
XLogP4.73
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol (CID 126708533) is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol is OC(Nc1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12)c1nc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol?
The InChIKey is NSJVCVMXTRUPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)31-16-7-3-1-5-12(16)13-9-10-29-18(26-13)15(11-25-29)27-19(30)20-28-14-6-2-4-8-17(14)32-20/h1,3,5,7,9-11,19,27,30H,2,4,6,8H2.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol?
4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol has a molecular weight of 461.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]methanol is sourced from PubChem (CID 126708533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).