2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C17H15F4N7O — CID 165112371

IUPAC2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n2)cn1
InChIInChI=1S/C17H15F4N7O/c1-2-28-8-9(6-24-28)25-16-23-7-10(14(22)29)15(27-16)26-13-11(17(19,20)21)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,22,29)(H2,23,25,26,27)
InChIKeyFJXRUJRJYJOHGF-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.44
Rot. Bonds6

About 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 165112371) has the molecular formula C17H15F4N7O and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID165112371
Molecular FormulaC17H15F4N7O
Molecular Weight409.35 g/mol
Exact Mass409.13
IUPAC Name2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n2)cn1
InChIInChI=1S/C17H15F4N7O/c1-2-28-8-9(6-24-28)25-16-23-7-10(14(22)29)15(27-16)26-13-11(17(19,20)21)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,22,29)(H2,23,25,26,27)
InChIKeyFJXRUJRJYJOHGF-UHFFFAOYSA-N
XLogP3.44
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 165112371) is 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is FJXRUJRJYJOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N7O/c1-2-28-8-9(6-24-28)25-16-23-7-10(14(22)29)15(27-16)26-13-11(17(19,20)21)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,22,29)(H2,23,25,26,27).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 409.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)amino]-4-[2-fluoro-6-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).