4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine

C16H20F3N5 — CID 51852586

IUPAC4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(N3CCC[C@H](C)C3)n2)cn1
InChIInChI=1S/C16H20F3N5/c1-3-24-10-12(8-20-24)13-7-14(16(17,18)19)22-15(21-13)23-6-4-5-11(2)9-23/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyVACKQKJCXSCHJY-NSHDSACASA-N
MW339.37 g/mol
LogP3.62
Rot. Bonds3

About 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine

4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 51852586) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID51852586
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(N3CCC[C@H](C)C3)n2)cn1
InChIInChI=1S/C16H20F3N5/c1-3-24-10-12(8-20-24)13-7-14(16(17,18)19)22-15(21-13)23-6-4-5-11(2)9-23/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyVACKQKJCXSCHJY-NSHDSACASA-N
XLogP3.62
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 51852586) is 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine is CCn1cc(-c2cc(C(F)(F)F)nc(N3CCC[C@H](C)C3)n2)cn1.
What is the InChIKey of 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is VACKQKJCXSCHJY-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N5/c1-3-24-10-12(8-20-24)13-7-14(16(17,18)19)22-15(21-13)23-6-4-5-11(2)9-23/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 339.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 51852586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).