(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid

C20H20F3N5O4 — CID 58119148

IUPAC(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCOc1nc(N)nc(N[C@@H](CCC(=O)O)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H20F3N5O4/c1-2-32-18-13(10-24)17(27-19(25)28-18)26-14(6-7-16(30)31)15(29)9-11-4-3-5-12(8-11)20(21,22)23/h3-5,8,14H,2,6-7,9H2,1H3,(H,30,31)(H3,25,26,27,28)/t14-/m0/s1
InChIKeyNQYNRVMFBGKAOV-AWEZNQCLSA-N
MW451.41 g/mol
LogP2.81
Rot. Bonds10

About (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid

(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 58119148) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID58119148
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCOc1nc(N)nc(N[C@@H](CCC(=O)O)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H20F3N5O4/c1-2-32-18-13(10-24)17(27-19(25)28-18)26-14(6-7-16(30)31)15(29)9-11-4-3-5-12(8-11)20(21,22)23/h3-5,8,14H,2,6-7,9H2,1H3,(H,30,31)(H3,25,26,27,28)/t14-/m0/s1
InChIKeyNQYNRVMFBGKAOV-AWEZNQCLSA-N
XLogP2.81
TPSA151.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid (CID 58119148) is (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid is CCOc1nc(N)nc(N[C@@H](CCC(=O)O)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is NQYNRVMFBGKAOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-2-32-18-13(10-24)17(27-19(25)28-18)26-14(6-7-16(30)31)15(29)9-11-4-3-5-12(8-11)20(21,22)23/h3-5,8,14H,2,6-7,9H2,1H3,(H,30,31)(H3,25,26,27,28)/t14-/m0/s1.
What are the key properties of (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 451.41 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 58119148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).