[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate

C23H32F3N3O4 — CID 118037834

IUPAC[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate
SMILESCN[C@H](C/C=C/c1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1)COC(=O)C(F)(F)F
InChIInChI=1S/C23H32F3N3O4/c1-22(2,3)11-20(30)29-9-8-18(14-29)33-19-10-16(12-28-13-19)6-5-7-17(27-4)15-32-21(31)23(24,25)26/h5-6,10,12-13,17-18,27H,7-9,11,14-15H2,1-4H3/b6-5+/t17-,18-/m1/s1
InChIKeyHGKCOXSWOWCMOR-PJHKVULZSA-N
MW471.52 g/mol
LogP3.59
Rot. Bonds9

About [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate

[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate (PubChem CID 118037834) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate
PubChem CID118037834
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate
SMILESCN[C@H](C/C=C/c1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1)COC(=O)C(F)(F)F
InChIInChI=1S/C23H32F3N3O4/c1-22(2,3)11-20(30)29-9-8-18(14-29)33-19-10-16(12-28-13-19)6-5-7-17(27-4)15-32-21(31)23(24,25)26/h5-6,10,12-13,17-18,27H,7-9,11,14-15H2,1-4H3/b6-5+/t17-,18-/m1/s1
InChIKeyHGKCOXSWOWCMOR-PJHKVULZSA-N
XLogP3.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate (CID 118037834) is [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate is CN[C@H](C/C=C/c1cncc(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1)COC(=O)C(F)(F)F.
What is the InChIKey of [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate?
The InChIKey is HGKCOXSWOWCMOR-PJHKVULZSA-N. The full InChI is InChI=1S/C23H32F3N3O4/c1-22(2,3)11-20(30)29-9-8-18(14-29)33-19-10-16(12-28-13-19)6-5-7-17(27-4)15-32-21(31)23(24,25)26/h5-6,10,12-13,17-18,27H,7-9,11,14-15H2,1-4H3/b6-5+/t17-,18-/m1/s1.
What are the key properties of [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate?
[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate has a molecular weight of 471.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118037834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).