(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide

C13H13FN6O2 — CID 156876132

IUPAC(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide
SMILESCC[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C13H13FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h4-7,22H,2,8H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyKESADSITZQINLC-ZDUSSCGKSA-N
MW304.29 g/mol
LogP0.46
Rot. Bonds5

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

(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide (PubChem CID 156876132) has the molecular formula C13H13FN6O2 and a molecular weight of 304.29 g/mol. Its IUPAC name is (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide
PubChem CID156876132
Molecular FormulaC13H13FN6O2
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Name(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide
SMILESCC[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C13H13FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h4-7,22H,2,8H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyKESADSITZQINLC-ZDUSSCGKSA-N
XLogP0.46
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.46
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)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide?
The IUPAC name of (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide (CID 156876132) is (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide is CC[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-hydroxybutanamide?
The InChIKey is KESADSITZQINLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h4-7,22H,2,8H2,1H3,(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-hydroxybutanamide?
(2S)-N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybutanamide has a molecular weight of 304.29 g/mol, XLogP of 0.46, 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-hydroxybutanamide is sourced from PubChem (CID 156876132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).