(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C13H15F4N3O3 — CID 146592612

IUPAC(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14FN3O.C2HF3O2/c1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;3-2(4,5)1(6)7/h2-3,6,9,13H,4-5,7H2,1H3;(H,6,7)/t9-;/m0./s1
InChIKeyJOUKWZKTDXGDMJ-FVGYRXGTSA-N
MW337.27 g/mol
LogP1.29
Rot. Bonds2

About (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 146592612) has the molecular formula C13H15F4N3O3 and a molecular weight of 337.27 g/mol. Its IUPAC name is (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID146592612
Molecular FormulaC13H15F4N3O3
Molecular Weight337.27 g/mol
Exact Mass337.10
IUPAC Name(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14FN3O.C2HF3O2/c1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;3-2(4,5)1(6)7/h2-3,6,9,13H,4-5,7H2,1H3;(H,6,7)/t9-;/m0./s1
InChIKeyJOUKWZKTDXGDMJ-FVGYRXGTSA-N
XLogP1.29
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 146592612) is (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JOUKWZKTDXGDMJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14FN3O.C2HF3O2/c1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;3-2(4,5)1(6)7/h2-3,6,9,13H,4-5,7H2,1H3;(H,6,7)/t9-;/m0./s1.
What are the key properties of (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 337.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146592612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).