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

C31H25ClF2N6O2 — CID 44520865

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

(2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 44520865) has the molecular formula C31H25ClF2N6O2 and a molecular weight of 587.03 g/mol. Its IUPAC name is (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
• PubChem CID: 44520865
• Molecular Formula: C31H25ClF2N6O2
• Molecular Weight: 587.03 g/mol
• Exact Mass: 586.17
• IUPAC Name: (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5[nH]4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C31H25ClF2N6O2/c1-19-12-14-40(38-19)20-10-11-22(24(32)16-20)30(42)39-15-13-31(33,34)23(21-6-2-5-9-27(21)39)17-29(41)35-18-28-36-25-7-3-4-8-26(25)37-28/h2-12,14,16-17H,13,15,18H2,1H3,(H,35,41)(H,36,37)/b23-17-
• InChIKey: MPMWRYXLLWSRCO-QJOMJCCJSA-N
• XLogP: 6.10
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.03
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
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)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?

The IUPAC name of (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 44520865) is (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.

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

The canonical SMILES for (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5[nH]4)c4ccccc43)c(Cl)c2)n1.

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

The InChIKey is MPMWRYXLLWSRCO-QJOMJCCJSA-N. The full InChI is InChI=1S/C31H25ClF2N6O2/c1-19-12-14-40(38-19)20-10-11-22(24(32)16-20)30(42)39-15-13-31(33,34)23(21-6-2-5-9-27(21)39)17-29(41)35-18-28-36-25-7-3-4-8-26(25)37-28/h2-12,14,16-17H,13,15,18H2,1H3,(H,35,41)(H,36,37)/b23-17-.

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

(2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide has a molecular weight of 587.03 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-(1H-benzimidazol-2-ylmethyl)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is sourced from PubChem (CID 44520865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).