(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

C23H22F2N4O6 — CID 139548894

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc5c(c4)OC(F)(F)O5)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C23H22F2N4O6/c24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-28(11-14)22(33)29-19(21(31)32)15(20(29)30)8-12-5-6-27-18(26)9-12/h3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,27)(H,31,32)/t14?,15-,19+/m1/s1
InChIKeyQGYWHPOEZXWGCG-ZDAZJVQBSA-N
MW488.45 g/mol
LogP2.44
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 139548894) has the molecular formula C23H22F2N4O6 and a molecular weight of 488.45 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID139548894
Molecular FormulaC23H22F2N4O6
Molecular Weight488.45 g/mol
Exact Mass488.15
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc5c(c4)OC(F)(F)O5)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C23H22F2N4O6/c24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-28(11-14)22(33)29-19(21(31)32)15(20(29)30)8-12-5-6-27-18(26)9-12/h3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,27)(H,31,32)/t14?,15-,19+/m1/s1
InChIKeyQGYWHPOEZXWGCG-ZDAZJVQBSA-N
XLogP2.44
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (CID 139548894) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc5c(c4)OC(F)(F)O5)C3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is QGYWHPOEZXWGCG-ZDAZJVQBSA-N. The full InChI is InChI=1S/C23H22F2N4O6/c24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-28(11-14)22(33)29-19(21(31)32)15(20(29)30)8-12-5-6-27-18(26)9-12/h3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,27)(H,31,32)/t14?,15-,19+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 488.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 139548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).