(3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C14H15F3N4O3 — CID 70023888

IUPAC(3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCN(Cc2cc3ncccc3[nH]2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N4O.C2HF3O2/c13-9-3-5-16(12(9)17)7-8-6-11-10(15-8)2-1-4-14-11;3-2(4,5)1(6)7/h1-2,4,6,9,15H,3,5,7,13H2;(H,6,7)/t9-;/m0./s1
InChIKeyOVZXBUNINPQTCG-FVGYRXGTSA-N
MW344.29 g/mol
LogP1.26
Rot. Bonds2

About (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 70023888) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID70023888
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name(3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCN(Cc2cc3ncccc3[nH]2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N4O.C2HF3O2/c13-9-3-5-16(12(9)17)7-8-6-11-10(15-8)2-1-4-14-11;3-2(4,5)1(6)7/h1-2,4,6,9,15H,3,5,7,13H2;(H,6,7)/t9-;/m0./s1
InChIKeyOVZXBUNINPQTCG-FVGYRXGTSA-N
XLogP1.26
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 70023888) is (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is N[C@H]1CCN(Cc2cc3ncccc3[nH]2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OVZXBUNINPQTCG-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14N4O.C2HF3O2/c13-9-3-5-16(12(9)17)7-8-6-11-10(15-8)2-1-4-14-11;3-2(4,5)1(6)7/h1-2,4,6,9,15H,3,5,7,13H2;(H,6,7)/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 344.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70023888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).