(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide

C17H17F3N6O3 — CID 91333584

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CO)C(N)=O)c1C#N
InChIInChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)14(24-16(23)25-15)26(12(8-27)13(22)28)10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H2,22,28)(H2,23,24,25)/t12-/m0/s1
InChIKeyXRHMSOADFVJLEJ-LBPRGKRZSA-N
MW410.36 g/mol
LogP1.33
Rot. Bonds7

About (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide

(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide (PubChem CID 91333584) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
PubChem CID91333584
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CO)C(N)=O)c1C#N
InChIInChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)14(24-16(23)25-15)26(12(8-27)13(22)28)10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H2,22,28)(H2,23,24,25)/t12-/m0/s1
InChIKeyXRHMSOADFVJLEJ-LBPRGKRZSA-N
XLogP1.33
TPSA151.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide (CID 91333584) is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide is CCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CO)C(N)=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
The InChIKey is XRHMSOADFVJLEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c1-2-29-15-11(7-21)14(24-16(23)25-15)26(12(8-27)13(22)28)10-5-3-4-9(6-10)17(18,19)20/h3-6,12,27H,2,8H2,1H3,(H2,22,28)(H2,23,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide?
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide has a molecular weight of 410.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide is sourced from PubChem (CID 91333584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).