(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide

C13H11FN6O2 — CID 166779967

IUPAC(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide
SMILESC=C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C13H11FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h2,4-7,22H,1,8H2,(H,19,21)/t13-/m0/s1
InChIKeySQIGTIORHJDNEI-ZDUSSCGKSA-N
MW302.27 g/mol
LogP0.24
Rot. Bonds5

About (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide

(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide (PubChem CID 166779967) has the molecular formula C13H11FN6O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide
PubChem CID166779967
Molecular FormulaC13H11FN6O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC Name(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide
SMILESC=C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C13H11FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h2,4-7,22H,1,8H2,(H,19,21)/t13-/m0/s1
InChIKeySQIGTIORHJDNEI-ZDUSSCGKSA-N
XLogP0.24
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide?
The IUPAC name of (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide (CID 166779967) is (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide.
What is the SMILES notation for (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide?
The canonical SMILES for (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide is C=C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1.
What is the InChIKey of (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide?
The InChIKey is SQIGTIORHJDNEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H11FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h2,4-7,22H,1,8H2,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide?
(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide has a molecular weight of 302.27 g/mol, XLogP of 0.24, 5 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)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-enamide is sourced from PubChem (CID 166779967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).