[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 127022810

IUPAC[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-2-22-16-7-10-20(17(21)14-6-4-9-19-14)15(16)11-13-5-3-8-18-12-13;3-2(4,5)1(6)7/h3-6,8-9,12,15-16,19H,2,7,10-11H2,1H3;(H,6,7)/t15-,16-;/m1./s1
InChIKeyKRWKWWBKHHRPRN-QNBGGDODSA-N
MW413.40 g/mol
LogP2.91
Rot. Bonds5

About [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022810) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022810
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-2-22-16-7-10-20(17(21)14-6-4-9-19-14)15(16)11-13-5-3-8-18-12-13;3-2(4,5)1(6)7/h3-6,8-9,12,15-16,19H,2,7,10-11H2,1H3;(H,6,7)/t15-,16-;/m1./s1
InChIKeyKRWKWWBKHHRPRN-QNBGGDODSA-N
XLogP2.91
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022810) is [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KRWKWWBKHHRPRN-QNBGGDODSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-2-22-16-7-10-20(17(21)14-6-4-9-19-14)15(16)11-13-5-3-8-18-12-13;3-2(4,5)1(6)7/h3-6,8-9,12,15-16,19H,2,7,10-11H2,1H3;(H,6,7)/t15-,16-;/m1./s1.
What are the key properties of [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).