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

C23H23F2N5O5 — CID 139548826

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-carboxamide
SMILESNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C23H23F2N5O5/c24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-29(11-14)22(33)30-19(20(27)31)15(21(30)32)8-12-5-6-28-18(26)9-12/h3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,28)(H2,27,31)/t14?,15-,19+/m1/s1
InChIKeyYICVPOAAMHCRLB-ZDAZJVQBSA-N
MW487.46 g/mol
LogP1.84
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-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide (PubChem CID 139548826) has the molecular formula C23H23F2N5O5 and a molecular weight of 487.46 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-carboxamide.

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-carboxamide
PubChem CID139548826
Molecular FormulaC23H23F2N5O5
Molecular Weight487.46 g/mol
Exact Mass487.17
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-carboxamide
SMILESNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C23H23F2N5O5/c24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-29(11-14)22(33)30-19(20(27)31)15(21(30)32)8-12-5-6-28-18(26)9-12/h3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,28)(H2,27,31)/t14?,15-,19+/m1/s1
InChIKeyYICVPOAAMHCRLB-ZDAZJVQBSA-N
XLogP1.84
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 51.84
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-carboxamide?
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-carboxamide (CID 139548826) 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-carboxamide.
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-carboxamide?
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-carboxamide is NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.
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-carboxamide?
The InChIKey is YICVPOAAMHCRLB-ZDAZJVQBSA-N. The full InChI is InChI=1S/C23H23F2N5O5/c24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-29(11-14)22(33)30-19(20(27)31)15(21(30)32)8-12-5-6-28-18(26)9-12/h3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,28)(H2,27,31)/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-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide has a molecular weight of 487.46 g/mol, XLogP of 1.84, 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-carboxamide is sourced from PubChem (CID 139548826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).