(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C22H19F5N4O8 — CID 118292088

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F2N4O6.C2HF3O2/c1-9(11-2-3-13-14(8-11)32-20(21,22)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(23)7-10;3-2(4,5)1(6)7/h2-5,7-9,12,16H,6H2,1H3,(H2,23,24)(H,25,30)(H,28,29);(H,6,7)/t9-,12-,16+;/m1./s1
InChIKeyHNQMDRSFKHWHFM-GZZUIHSHSA-N
MW562.40 g/mol
LogP2.54
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118292088) has the molecular formula C22H19F5N4O8 and a molecular weight of 562.40 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118292088
Molecular FormulaC22H19F5N4O8
Molecular Weight562.40 g/mol
Exact Mass562.11
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F2N4O6.C2HF3O2/c1-9(11-2-3-13-14(8-11)32-20(21,22)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(23)7-10;3-2(4,5)1(6)7/h2-5,7-9,12,16H,6H2,1H3,(H2,23,24)(H,25,30)(H,28,29);(H,6,7)/t9-,12-,16+;/m1./s1
InChIKeyHNQMDRSFKHWHFM-GZZUIHSHSA-N
XLogP2.54
TPSA181.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118292088) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HNQMDRSFKHWHFM-GZZUIHSHSA-N. The full InChI is InChI=1S/C20H18F2N4O6.C2HF3O2/c1-9(11-2-3-13-14(8-11)32-20(21,22)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(23)7-10;3-2(4,5)1(6)7/h2-5,7-9,12,16H,6H2,1H3,(H2,23,24)(H,25,30)(H,28,29);(H,6,7)/t9-,12-,16+;/m1./s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 562.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118292088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).