pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 155850768

IUPACpyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1C2CCC(C2)N1Cc1nccs1)N1CCCC1
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-15(17-6-1-2-7-17)14-11-3-4-12(9-11)18(14)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h5,8,11-12,14H,1-4,6-7,9-10H2;(H,6,7)/t11?,12?,14-;/m0./s1
InChIKeyIWRIUNWKPJRNRN-PMIXEWDISA-N
MW405.44 g/mol
LogP2.75
Rot. Bonds3

About pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155850768) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155850768
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Namepyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1C2CCC(C2)N1Cc1nccs1)N1CCCC1
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-15(17-6-1-2-7-17)14-11-3-4-12(9-11)18(14)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h5,8,11-12,14H,1-4,6-7,9-10H2;(H,6,7)/t11?,12?,14-;/m0./s1
InChIKeyIWRIUNWKPJRNRN-PMIXEWDISA-N
XLogP2.75
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 155850768) is pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1C2CCC(C2)N1Cc1nccs1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IWRIUNWKPJRNRN-PMIXEWDISA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c19-15(17-6-1-2-7-17)14-11-3-4-12(9-11)18(14)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h5,8,11-12,14H,1-4,6-7,9-10H2;(H,6,7)/t11?,12?,14-;/m0./s1.
What are the key properties of pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).