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

C27H33F3N6O3 — CID 135168981

IUPAC(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCCN(C(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ccnc(C)c1
InChIInChI=1S/C27H33F3N6O3/c1-3-35(19-10-12-32-16(2)13-19)25(38)22-20(14-17-9-11-33-21(31)15-17)24(37)36(22)26(39)34-23(27(28,29)30)18-7-5-4-6-8-18/h9-13,15,18,20,22-23H,3-8,14H2,1-2H3,(H2,31,33)(H,34,39)/t20?,22-,23-/m0/s1
InChIKeyVAKKQODWJYNZFZ-FALYVICWSA-N
MW546.59 g/mol
LogP4.01
Rot. Bonds7

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

(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 135168981) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-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-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID135168981
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC Name(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCCN(C(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ccnc(C)c1
InChIInChI=1S/C27H33F3N6O3/c1-3-35(19-10-12-32-16(2)13-19)25(38)22-20(14-17-9-11-33-21(31)15-17)24(37)36(22)26(39)34-23(27(28,29)30)18-7-5-4-6-8-18/h9-13,15,18,20,22-23H,3-8,14H2,1-2H3,(H2,31,33)(H,34,39)/t20?,22-,23-/m0/s1
InChIKeyVAKKQODWJYNZFZ-FALYVICWSA-N
XLogP4.01
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-ethyl-2-N-(2-methyl-4-pyridinyl)-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-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide (CID 135168981) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-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-ethyl-2-N-(2-methyl-4-pyridinyl)-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-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide is CCN(C(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F)c1ccnc(C)c1.
What is the InChIKey of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is VAKKQODWJYNZFZ-FALYVICWSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-3-35(19-10-12-32-16(2)13-19)25(38)22-20(14-17-9-11-33-21(31)15-17)24(37)36(22)26(39)34-23(27(28,29)30)18-7-5-4-6-8-18/h9-13,15,18,20,22-23H,3-8,14H2,1-2H3,(H2,31,33)(H,34,39)/t20?,22-,23-/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-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide?
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 546.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 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-ethyl-2-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135168981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).