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

C29H24ClF2N5O2 — CID 44520877

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

(2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520877) has the molecular formula C29H24ClF2N5O2 and a molecular weight of 547.99 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 44520877
• Molecular Formula: C29H24ClF2N5O2
• Molecular Weight: 547.99 g/mol
• Exact Mass: 547.16
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccnn1-c1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCc3ccccn3)c3ccccc32)c(Cl)c1
• InChI: InChI=1S/C29H24ClF2N5O2/c1-19-11-14-35-37(19)21-9-10-23(25(30)16-21)28(39)36-15-12-29(31,32)24(22-7-2-3-8-26(22)36)17-27(38)34-18-20-6-4-5-13-33-20/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,38)/b24-17-
• InChIKey: WXTKKJYNMVKIKK-ULJHMMPZSA-N
• XLogP: 5.61
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520877) is (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is Cc1ccnn1-c1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCc3ccccn3)c3ccccc32)c(Cl)c1.

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

The InChIKey is WXTKKJYNMVKIKK-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H24ClF2N5O2/c1-19-11-14-35-37(19)21-9-10-23(25(30)16-21)28(39)36-15-12-29(31,32)24(22-7-2-3-8-26(22)36)17-27(38)34-18-20-6-4-5-13-33-20/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,38)/b24-17-.

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

(2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 547.99 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[2-chloro-4-(5-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).