3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

C18H17F3N4O3 — CID 161431324

IUPAC3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(C(F)(F)F)cc2O1
InChIInChI=1S/C18H17F3N4O3/c1-17(9-26)7-10-5-13(12(18(19,20)21)6-14(10)28-17)25-16(27)11(8-22)15-23-3-2-4-24-15/h2-6,8,26H,7,9,22H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyGUEGMVBFSVHJNK-QGZVFWFLSA-N
MW394.35 g/mol
LogP2.12
Rot. Bonds4

About 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 161431324) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
PubChem CID161431324
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(C(F)(F)F)cc2O1
InChIInChI=1S/C18H17F3N4O3/c1-17(9-26)7-10-5-13(12(18(19,20)21)6-14(10)28-17)25-16(27)11(8-22)15-23-3-2-4-24-15/h2-6,8,26H,7,9,22H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyGUEGMVBFSVHJNK-QGZVFWFLSA-N
XLogP2.12
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 161431324) is 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is C[C@]1(CO)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(C(F)(F)F)cc2O1.
What is the InChIKey of 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The InChIKey is GUEGMVBFSVHJNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-17(9-26)7-10-5-13(12(18(19,20)21)6-14(10)28-17)25-16(27)11(8-22)15-23-3-2-4-24-15/h2-6,8,26H,7,9,22H2,1H3,(H,25,27)/t17-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 394.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 161431324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).