N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide

C19H17F3N6OS — CID 53168039

IUPACN-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cnn(-c2ncc(N3CCSCC3)cn2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N6OS/c20-19(21,22)14-3-1-13(2-4-14)17(29)26-15-9-25-28(12-15)18-23-10-16(11-24-18)27-5-7-30-8-6-27/h1-4,9-12H,5-8H2,(H,26,29)
InChIKeyXRQCTSKATRKHKA-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.49
Rot. Bonds4

About N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide

N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 53168039) has the molecular formula C19H17F3N6OS and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide
PubChem CID53168039
Molecular FormulaC19H17F3N6OS
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC NameN-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cnn(-c2ncc(N3CCSCC3)cn2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N6OS/c20-19(21,22)14-3-1-13(2-4-14)17(29)26-15-9-25-28(12-15)18-23-10-16(11-24-18)27-5-7-30-8-6-27/h1-4,9-12H,5-8H2,(H,26,29)
InChIKeyXRQCTSKATRKHKA-UHFFFAOYSA-N
XLogP3.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide (CID 53168039) is N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1cnn(-c2ncc(N3CCSCC3)cn2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is XRQCTSKATRKHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6OS/c20-19(21,22)14-3-1-13(2-4-14)17(29)26-15-9-25-28(12-15)18-23-10-16(11-24-18)27-5-7-30-8-6-27/h1-4,9-12H,5-8H2,(H,26,29).
What are the key properties of N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 434.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 53168039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).