(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C19H17F3N4O6 — CID 68599229

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)Nc3ccccc3)[C@@H]2C(=O)O)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O4.C2HF3O2/c18-13-9-10(6-7-19-13)8-12-14(16(23)24)21(15(12)22)17(25)20-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-7,9,12,14H,8H2,(H2,18,19)(H,20,25)(H,23,24);(H,6,7)/t12-,14+;/m1./s1
InChIKeyLDUXVVVXYAJOOY-OJMBIDBESA-N
MW454.36 g/mol
LogP1.98
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68599229) has the molecular formula C19H17F3N4O6 and a molecular weight of 454.36 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68599229
Molecular FormulaC19H17F3N4O6
Molecular Weight454.36 g/mol
Exact Mass454.11
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)Nc3ccccc3)[C@@H]2C(=O)O)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O4.C2HF3O2/c18-13-9-10(6-7-19-13)8-12-14(16(23)24)21(15(12)22)17(25)20-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-7,9,12,14H,8H2,(H2,18,19)(H,20,25)(H,23,24);(H,6,7)/t12-,14+;/m1./s1
InChIKeyLDUXVVVXYAJOOY-OJMBIDBESA-N
XLogP1.98
TPSA162.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68599229) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1cc(C[C@H]2C(=O)N(C(=O)Nc3ccccc3)[C@@H]2C(=O)O)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LDUXVVVXYAJOOY-OJMBIDBESA-N. The full InChI is InChI=1S/C17H16N4O4.C2HF3O2/c18-13-9-10(6-7-19-13)8-12-14(16(23)24)21(15(12)22)17(25)20-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-7,9,12,14H,8H2,(H2,18,19)(H,20,25)(H,23,24);(H,6,7)/t12-,14+;/m1./s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 454.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68599229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).