(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C27H22ClFN6O3 — CID 159856405

About (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 159856405) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 159856405
• Molecular Formula: C27H22ClFN6O3
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.14
• IUPAC Name: (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C27H22ClFN6O3/c1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29/h2-12,15-16,23H,13-14H2,1H3,(H,32,38)/b12-9+/t23-/m0/s1
• InChIKey: PLEFDBFGICHQLV-SRLUVNLFSA-N
• XLogP: 3.60
• TPSA: 119.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 159856405) is (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

What is the InChIKey of (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is PLEFDBFGICHQLV-SRLUVNLFSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29/h2-12,15-16,23H,13-14H2,1H3,(H,32,38)/b12-9+/t23-/m0/s1.

What are the key properties of (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 532.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159856405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).