(E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

C24H27F3N6O3 — CID 156678189

IUPAC(E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)/C(=C/N)c3ncccn3)c(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)cc2O1
InChIInChI=1S/C24H27F3N6O3/c1-23(13-34)8-14-5-18(31-22(35)17(9-28)21-29-3-2-4-30-21)19(7-20(14)36-23)33-11-15-6-16(33)10-32(15)12-24(25,26)27/h2-5,7,9,15-16,34H,6,8,10-13,28H2,1H3,(H,31,35)/b17-9+/t15-,16-,23+/m0/s1
InChIKeyNPDLNNYVIQKXHY-YCJQRYMDSA-N
MW504.51 g/mol
LogP1.93
Rot. Bonds6

About (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

(E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 156678189) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
PubChem CID156678189
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name(E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)/C(=C/N)c3ncccn3)c(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)cc2O1
InChIInChI=1S/C24H27F3N6O3/c1-23(13-34)8-14-5-18(31-22(35)17(9-28)21-29-3-2-4-30-21)19(7-20(14)36-23)33-11-15-6-16(33)10-32(15)12-24(25,26)27/h2-5,7,9,15-16,34H,6,8,10-13,28H2,1H3,(H,31,35)/b17-9+/t15-,16-,23+/m0/s1
InChIKeyNPDLNNYVIQKXHY-YCJQRYMDSA-N
XLogP1.93
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 156678189) is (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is C[C@]1(CO)Cc2cc(NC(=O)/C(=C/N)c3ncccn3)c(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)cc2O1.
What is the InChIKey of (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The InChIKey is NPDLNNYVIQKXHY-YCJQRYMDSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-23(13-34)8-14-5-18(31-22(35)17(9-28)21-29-3-2-4-30-21)19(7-20(14)36-23)33-11-15-6-16(33)10-32(15)12-24(25,26)27/h2-5,7,9,15-16,34H,6,8,10-13,28H2,1H3,(H,31,35)/b17-9+/t15-,16-,23+/m0/s1.
What are the key properties of (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
(E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 504.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 156678189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).