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

C34H26ClF2N5O2 — CID 44520875

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

(2Z)-2-[1-[2-chloro-4-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520875) has the molecular formula C34H26ClF2N5O2 and a molecular weight of 610.06 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-phenylpyrazol-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-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 44520875
• Molecular Formula: C34H26ClF2N5O2
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.17
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(-c4ccccc4)n3)cc2Cl)CCC1(F)F)NCc1ccccn1
• InChI: InChI=1S/C34H26ClF2N5O2/c35-29-20-25(42-18-15-30(40-42)23-8-2-1-3-9-23)13-14-27(29)33(44)41-19-16-34(36,37)28(26-11-4-5-12-31(26)41)21-32(43)39-22-24-10-6-7-17-38-24/h1-15,17-18,20-21H,16,19,22H2,(H,39,43)/b28-21-
• InChIKey: FTHTYNFLAITHRR-HFTWOUSFSA-N
• XLogP: 6.97
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	6.97
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-(3-phenylpyrazol-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-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520875) is (2Z)-2-[1-[2-chloro-4-(3-phenylpyrazol-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-(3-phenylpyrazol-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-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(-c4ccccc4)n3)cc2Cl)CCC1(F)F)NCc1ccccn1.

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

The InChIKey is FTHTYNFLAITHRR-HFTWOUSFSA-N. The full InChI is InChI=1S/C34H26ClF2N5O2/c35-29-20-25(42-18-15-30(40-42)23-8-2-1-3-9-23)13-14-27(29)33(44)41-19-16-34(36,37)28(26-11-4-5-12-31(26)41)21-32(43)39-22-24-10-6-7-17-38-24/h1-15,17-18,20-21H,16,19,22H2,(H,39,43)/b28-21-.

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

(2Z)-2-[1-[2-chloro-4-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 610.06 g/mol, XLogP of 6.97, 6 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-(3-phenylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).