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

C26H30F3N5O4 — CID 139580572

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139580572) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139580572
• Molecular Formula: C26H30F3N5O4
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2[C@@H](Cc3ccnc(N)c3)C(=O)N2C(=O)NC(C2CCCCC2)C(F)(F)F)cc1
• InChI: InChI=1S/C26H30F3N5O4/c1-38-18-9-7-17(8-10-18)32-23(35)21-19(13-15-11-12-31-20(30)14-15)24(36)34(21)25(37)33-22(26(27,28)29)16-5-3-2-4-6-16/h7-12,14,16,19,21-22H,2-6,13H2,1H3,(H2,30,31)(H,32,35)(H,33,37)/t19-,21+,22?/m1/s1
• InChIKey: MLBGTAROAHPMLC-DOYJUQJDSA-N
• XLogP: 3.90
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide (CID 139580572) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H](Cc3ccnc(N)c3)C(=O)N2C(=O)NC(C2CCCCC2)C(F)(F)F)cc1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is MLBGTAROAHPMLC-DOYJUQJDSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-38-18-9-7-17(8-10-18)32-23(35)21-19(13-15-11-12-31-20(30)14-15)24(36)34(21)25(37)33-22(26(27,28)29)16-5-3-2-4-6-16/h7-12,14,16,19,21-22H,2-6,13H2,1H3,(H2,30,31)(H,32,35)(H,33,37)/t19-,21+,22?/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 533.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).