(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C13H14F3N5O3 — CID 70024859

IUPAC(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCN(Cc2nc3ccncc3[nH]2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N5O.C2HF3O2/c12-7-2-4-16(11(7)17)6-10-14-8-1-3-13-5-9(8)15-10;3-2(4,5)1(6)7/h1,3,5,7H,2,4,6,12H2,(H,14,15);(H,6,7)/t7-;/m0./s1
InChIKeyVKWBLBBQBZZNCU-FJXQXJEOSA-N
MW345.28 g/mol
LogP0.65
Rot. Bonds2

About (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 70024859) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID70024859
Molecular FormulaC13H14F3N5O3
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Name(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCN(Cc2nc3ccncc3[nH]2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N5O.C2HF3O2/c12-7-2-4-16(11(7)17)6-10-14-8-1-3-13-5-9(8)15-10;3-2(4,5)1(6)7/h1,3,5,7H,2,4,6,12H2,(H,14,15);(H,6,7)/t7-;/m0./s1
InChIKeyVKWBLBBQBZZNCU-FJXQXJEOSA-N
XLogP0.65
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 20680693
2-ethyl-2-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)butanoic acid
CID 63268200
4-(3H-imidazo[4,5-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 63268203
2-(2-cyclopentylethyl)-3H-imidazo[4,5-c]pyridine
CID 63268959
(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid
CID 25133536
2-[1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162799904
1-(1H-benzimidazol-2-ylmethyl)-3-[bromo(triphenyl)-λ5-phosphanyl]pyrrolidin-2-one
CID 140976509
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]benzoic acid
CID 117166789
2-[1-(cyclohexylmethyl)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162799488
2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 125417903

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 70024859) is (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is N[C@H]1CCN(Cc2nc3ccncc3[nH]2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VKWBLBBQBZZNCU-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H13N5O.C2HF3O2/c12-7-2-4-16(11(7)17)6-10-14-8-1-3-13-5-9(8)15-10;3-2(4,5)1(6)7/h1,3,5,7H,2,4,6,12H2,(H,14,15);(H,6,7)/t7-;/m0./s1.
What are the key properties of (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 345.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70024859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).