(E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide

C23H30F3N5OS — CID 134364782

IUPAC(E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide
SMILESCNC(=O)/C=C(/CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1)C(C)C
InChIInChI=1S/C23H30F3N5OS/c1-14(2)16(6-20(32)27-3)9-30-5-4-15-11-31(12-17(15)10-30)21-19-7-18(8-23(24,25)26)33-22(19)29-13-28-21/h6-7,13-15,17H,4-5,8-12H2,1-3H3,(H,27,32)/b16-6-/t15-,17+/m1/s1
InChIKeyDOOHRGRWPANCNA-WGLMMYNZSA-N
MW481.59 g/mol
LogP3.88
Rot. Bonds6

About (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide

(E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide (PubChem CID 134364782) has the molecular formula C23H30F3N5OS and a molecular weight of 481.59 g/mol. Its IUPAC name is (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide
PubChem CID134364782
Molecular FormulaC23H30F3N5OS
Molecular Weight481.59 g/mol
Exact Mass481.21
IUPAC Name(E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide
SMILESCNC(=O)/C=C(/CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1)C(C)C
InChIInChI=1S/C23H30F3N5OS/c1-14(2)16(6-20(32)27-3)9-30-5-4-15-11-31(12-17(15)10-30)21-19-7-18(8-23(24,25)26)33-22(19)29-13-28-21/h6-7,13-15,17H,4-5,8-12H2,1-3H3,(H,27,32)/b16-6-/t15-,17+/m1/s1
InChIKeyDOOHRGRWPANCNA-WGLMMYNZSA-N
XLogP3.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide?
The IUPAC name of (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide (CID 134364782) is (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide.
What is the SMILES notation for (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide?
The canonical SMILES for (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide is CNC(=O)/C=C(/CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1)C(C)C.
What is the InChIKey of (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide?
The InChIKey is DOOHRGRWPANCNA-WGLMMYNZSA-N. The full InChI is InChI=1S/C23H30F3N5OS/c1-14(2)16(6-20(32)27-3)9-30-5-4-15-11-31(12-17(15)10-30)21-19-7-18(8-23(24,25)26)33-22(19)29-13-28-21/h6-7,13-15,17H,4-5,8-12H2,1-3H3,(H,27,32)/b16-6-/t15-,17+/m1/s1.
What are the key properties of (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide?
(E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide has a molecular weight of 481.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N,4-dimethylpent-2-enamide is sourced from PubChem (CID 134364782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).