(2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane

C14H17FN6O2 — CID 156876151

IUPAC(2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane
SMILESCC.C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C12H11FN6O2.C2H6/c1-12(21,7-19-6-8(13)3-17-19)11(20)18-9-4-15-10(2-14)16-5-9;1-2/h3-6,21H,7H2,1H3,(H,18,20);1-2H3/t12-;/m0./s1
InChIKeyVLDCEGKMYUPZTE-YDALLXLXSA-N
MW320.33 g/mol
LogP1.10
Rot. Bonds4

About (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane

(2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane (PubChem CID 156876151) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane.

Molecular Properties

Compound Name(2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane
PubChem CID156876151
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name(2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane
SMILESCC.C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C12H11FN6O2.C2H6/c1-12(21,7-19-6-8(13)3-17-19)11(20)18-9-4-15-10(2-14)16-5-9;1-2/h3-6,21H,7H2,1H3,(H,18,20);1-2H3/t12-;/m0./s1
InChIKeyVLDCEGKMYUPZTE-YDALLXLXSA-N
XLogP1.10
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane?
The IUPAC name of (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane (CID 156876151) is (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane.
What is the SMILES notation for (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane?
The canonical SMILES for (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane is CC.C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1.
What is the InChIKey of (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane?
The InChIKey is VLDCEGKMYUPZTE-YDALLXLXSA-N. The full InChI is InChI=1S/C12H11FN6O2.C2H6/c1-12(21,7-19-6-8(13)3-17-19)11(20)18-9-4-15-10(2-14)16-5-9;1-2/h3-6,21H,7H2,1H3,(H,18,20);1-2H3/t12-;/m0./s1.
What are the key properties of (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane?
(2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane has a molecular weight of 320.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanopyrimidin-5-yl)-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide;ethane is sourced from PubChem (CID 156876151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).