6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H20F4N4O3 — CID 121361706

IUPAC6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1cnc2c(C(=O)NC(c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)O)cnn2c1
InChIInChI=1S/C20H20F4N4O3/c1-4-11-8-25-17-13(9-26-28(17)10-11)18(29)27-16(19(2,3)30)12-5-6-15(14(21)7-12)31-20(22,23)24/h5-10,16,30H,4H2,1-3H3,(H,27,29)
InChIKeyZELWKCNJSPDQKO-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.57
Rot. Bonds6

About 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361706) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361706
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1cnc2c(C(=O)NC(c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)O)cnn2c1
InChIInChI=1S/C20H20F4N4O3/c1-4-11-8-25-17-13(9-26-28(17)10-11)18(29)27-16(19(2,3)30)12-5-6-15(14(21)7-12)31-20(22,23)24/h5-10,16,30H,4H2,1-3H3,(H,27,29)
InChIKeyZELWKCNJSPDQKO-UHFFFAOYSA-N
XLogP3.57
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361706) is 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1cnc2c(C(=O)NC(c3ccc(OC(F)(F)F)c(F)c3)C(C)(C)O)cnn2c1.
What is the InChIKey of 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZELWKCNJSPDQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-4-11-8-25-17-13(9-26-28(17)10-11)18(29)27-16(19(2,3)30)12-5-6-15(14(21)7-12)31-20(22,23)24/h5-10,16,30H,4H2,1-3H3,(H,27,29).
What are the key properties of 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 440.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).