1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol

C20H18F3N7OS — CID 121357896

IUPAC1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC(O)C(F)(F)F)s1
InChIInChI=1S/C20H18F3N7OS/c1-11-28-29-19(32-11)15-8-24-17(27-18(15)25-9-16(31)20(21,22)23)13-5-3-4-12(6-13)14-7-26-30(2)10-14/h3-8,10,16,31H,9H2,1-2H3,(H,24,25,27)
InChIKeyJEZMXSIDNJXCNH-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.71
Rot. Bonds6

About 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol

1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 121357896) has the molecular formula C20H18F3N7OS and a molecular weight of 461.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol
PubChem CID121357896
Molecular FormulaC20H18F3N7OS
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC Name1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC(O)C(F)(F)F)s1
InChIInChI=1S/C20H18F3N7OS/c1-11-28-29-19(32-11)15-8-24-17(27-18(15)25-9-16(31)20(21,22)23)13-5-3-4-12(6-13)14-7-26-30(2)10-14/h3-8,10,16,31H,9H2,1-2H3,(H,24,25,27)
InChIKeyJEZMXSIDNJXCNH-UHFFFAOYSA-N
XLogP3.71
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol (CID 121357896) is 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC(O)C(F)(F)F)s1.
What is the InChIKey of 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is JEZMXSIDNJXCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7OS/c1-11-28-29-19(32-11)15-8-24-17(27-18(15)25-9-16(31)20(21,22)23)13-5-3-4-12(6-13)14-7-26-30(2)10-14/h3-8,10,16,31H,9H2,1-2H3,(H,24,25,27).
What are the key properties of 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 461.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 121357896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).