(8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C29H22BrF2N3O — CID 56960506

About (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 56960506) has the molecular formula C29H22BrF2N3O and a molecular weight of 546.42 g/mol. Its IUPAC name is (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 56960506
• Molecular Formula: C29H22BrF2N3O
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.09
• IUPAC Name: (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: N#CC1=C(N)OC2=C(CN(Cc3ccc(Br)cc3)C/C2=C/c2ccc(F)cc2)C1c1ccc(F)cc1
• InChI: InChI=1S/C29H22BrF2N3O/c30-22-7-1-19(2-8-22)15-35-16-21(13-18-3-9-23(31)10-4-18)28-26(17-35)27(25(14-33)29(34)36-28)20-5-11-24(32)12-6-20/h1-13,27H,15-17,34H2/b21-13-
• InChIKey: AQHUMRLRWSILOY-BKUYFWCQSA-N
• XLogP: 6.39
• TPSA: 62.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 56960506) is (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is N#CC1=C(N)OC2=C(CN(Cc3ccc(Br)cc3)C/C2=C/c2ccc(F)cc2)C1c1ccc(F)cc1.

What is the InChIKey of (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is AQHUMRLRWSILOY-BKUYFWCQSA-N. The full InChI is InChI=1S/C29H22BrF2N3O/c30-22-7-1-19(2-8-22)15-35-16-21(13-18-3-9-23(31)10-4-18)28-26(17-35)27(25(14-33)29(34)36-28)20-5-11-24(32)12-6-20/h1-13,27H,15-17,34H2/b21-13-.

What are the key properties of (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

(8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 546.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 56960506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).