(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide

C20H26F3N5O4 — CID 135169110

IUPAC(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
SMILESCONC(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H26F3N5O4/c1-32-27-17(29)15-13(9-11-7-8-25-14(24)10-11)18(30)28(15)19(31)26-16(20(21,22)23)12-5-3-2-4-6-12/h7-8,10,12-13,15-16H,2-6,9H2,1H3,(H2,24,25)(H,26,31)(H,27,29)/t13?,15-,16-/m0/s1
InChIKeyOAAZNRNZGDDBMY-FMYDAXTQSA-N
MW457.45 g/mol
LogP1.93
Rot. Bonds6

About (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide

(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 135169110) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
PubChem CID135169110
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
SMILESCONC(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H26F3N5O4/c1-32-27-17(29)15-13(9-11-7-8-25-14(24)10-11)18(30)28(15)19(31)26-16(20(21,22)23)12-5-3-2-4-6-12/h7-8,10,12-13,15-16H,2-6,9H2,1H3,(H2,24,25)(H,26,31)(H,27,29)/t13?,15-,16-/m0/s1
InChIKeyOAAZNRNZGDDBMY-FMYDAXTQSA-N
XLogP1.93
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide (CID 135169110) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide is CONC(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is OAAZNRNZGDDBMY-FMYDAXTQSA-N. The full InChI is InChI=1S/C20H26F3N5O4/c1-32-27-17(29)15-13(9-11-7-8-25-14(24)10-11)18(30)28(15)19(31)26-16(20(21,22)23)12-5-3-2-4-6-12/h7-8,10,12-13,15-16H,2-6,9H2,1H3,(H2,24,25)(H,26,31)(H,27,29)/t13?,15-,16-/m0/s1.
What are the key properties of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 457.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135169110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).