2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate

C12H12F3N3O2 — CID 175969583

IUPAC2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ncccc12)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)6-20-11(19)9(16)4-7-5-18-10-8(7)2-1-3-17-10/h1-3,5,9H,4,6,16H2,(H,17,18)/t9-/m0/s1
InChIKeyHPXBJEWSPPJAAI-VIFPVBQESA-N
MW287.24 g/mol
LogP1.54
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate

2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (PubChem CID 175969583) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
PubChem CID175969583
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ncccc12)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)6-20-11(19)9(16)4-7-5-18-10-8(7)2-1-3-17-10/h1-3,5,9H,4,6,16H2,(H,17,18)/t9-/m0/s1
InChIKeyHPXBJEWSPPJAAI-VIFPVBQESA-N
XLogP1.54
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
propan-2-yl (2R)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135396257
2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol
CID 66932650
(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol
CID 135394624
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66416266
ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 98119872
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
N-(3-amino-4-methylpentyl)-N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 119659375
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol
CID 175979529
3-[(Z)-but-2-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 142204589
3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 11586410

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (CID 175969583) is 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ncccc12)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The InChIKey is HPXBJEWSPPJAAI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)6-20-11(19)9(16)4-7-5-18-10-8(7)2-1-3-17-10/h1-3,5,9H,4,6,16H2,(H,17,18)/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate has a molecular weight of 287.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is sourced from PubChem (CID 175969583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).