(2Z)-N-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

C29H25ClF2N6O2 — CID 44520857

About (2Z)-N-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

(2Z)-N-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 44520857) has the molecular formula C29H25ClF2N6O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is (2Z)-N-[(6-amino-2-pyridinyl)methyl]-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-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
• PubChem CID: 44520857
• Molecular Formula: C29H25ClF2N6O2
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.17
• IUPAC Name: (2Z)-N-[(6-amino-2-pyridinyl)methyl]-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)NCc4cccc(N)n4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C29H25ClF2N6O2/c1-18-11-13-38(36-18)20-9-10-22(24(30)15-20)28(40)37-14-12-29(31,32)23(21-6-2-3-7-25(21)37)16-27(39)34-17-19-5-4-8-26(33)35-19/h2-11,13,15-16H,12,14,17H2,1H3,(H2,33,35)(H,34,39)/b23-16-
• InChIKey: HLUSMHIRGMOTIA-KQWNVCNZSA-N
• XLogP: 5.20
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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)-N-[(6-amino-2-pyridinyl)methyl]-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-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 44520857) is (2Z)-N-[(6-amino-2-pyridinyl)methyl]-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-[(6-amino-2-pyridinyl)methyl]-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-[(6-amino-2-pyridinyl)methyl]-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)NCc4cccc(N)n4)c4ccccc43)c(Cl)c2)n1.

What is the InChIKey of (2Z)-N-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?

The InChIKey is HLUSMHIRGMOTIA-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H25ClF2N6O2/c1-18-11-13-38(36-18)20-9-10-22(24(30)15-20)28(40)37-14-12-29(31,32)23(21-6-2-3-7-25(21)37)16-27(39)34-17-19-5-4-8-26(33)35-19/h2-11,13,15-16H,12,14,17H2,1H3,(H2,33,35)(H,34,39)/b23-16-.

What are the key properties of (2Z)-N-[(6-amino-2-pyridinyl)methyl]-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?

(2Z)-N-[(6-amino-2-pyridinyl)methyl]-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 563.01 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[(6-amino-2-pyridinyl)methyl]-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 44520857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).