(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide

C23H26FN5O3 — CID 139548821

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C23H26FN5O3/c1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15/h4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30)/t16?,18-,20+/m1/s1
InChIKeyZUFSZFLEZQBVBU-QDKIRNHSSA-N
MW439.49 g/mol
LogP1.92
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide (PubChem CID 139548821) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
PubChem CID139548821
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C23H26FN5O3/c1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15/h4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30)/t16?,18-,20+/m1/s1
InChIKeyZUFSZFLEZQBVBU-QDKIRNHSSA-N
XLogP1.92
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide (CID 139548821) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The InChIKey is ZUFSZFLEZQBVBU-QDKIRNHSSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15/h4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30)/t16?,18-,20+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 139548821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).