(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide

C28H23ClF2N6O2 — CID 44520862

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 44520862) has the molecular formula C28H23ClF2N6O2 and a molecular weight of 548.98 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide
• PubChem CID: 44520862
• Molecular Formula: C28H23ClF2N6O2
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.15
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccncn4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C28H23ClF2N6O2/c1-18-9-12-37(35-18)20-6-7-22(24(29)14-20)27(39)36-13-10-28(30,31)23(21-4-2-3-5-25(21)36)15-26(38)33-16-19-8-11-32-17-34-19/h2-9,11-12,14-15,17H,10,13,16H2,1H3,(H,33,38)/b23-15-
• InChIKey: LQIGPRDZPAZFNW-HAHDFKILSA-N
• XLogP: 5.01
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide (CID 44520862) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide.

What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide?

The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccncn4)c4ccccc43)c(Cl)c2)n1.

What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide?

The InChIKey is LQIGPRDZPAZFNW-HAHDFKILSA-N. The full InChI is InChI=1S/C28H23ClF2N6O2/c1-18-9-12-37(35-18)20-6-7-22(24(29)14-20)27(39)36-13-10-28(30,31)23(21-4-2-3-5-25(21)36)15-26(38)33-16-19-8-11-32-17-34-19/h2-9,11-12,14-15,17H,10,13,16H2,1H3,(H,33,38)/b23-15-.

What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide?

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 548.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 44520862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).