N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide

C29H36F2N6O3 — CID 142225194

About N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide

N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide (PubChem CID 142225194) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
• PubChem CID: 142225194
• Molecular Formula: C29H36F2N6O3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
• SMILES: [H]/N=C/C=C(\N)CCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(-c2ncco2)nc(N(CCC)CCC)c1
• InChI: InChI=1S/C29H36F2N6O3/c1-3-10-37(11-4-2)27-17-20(16-25(35-27)29-34-9-12-40-29)28(39)36-24(26(38)6-5-23(33)7-8-32)15-19-13-21(30)18-22(31)14-19/h7-9,12-14,16-18,24,26,32,38H,3-6,10-11,15,33H2,1-2H3,(H,36,39)/b23-7-,32-8+
• InChIKey: LWJYAQFYRVYWMK-QBQXKHPQSA-N
• XLogP: 4.62
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide (CID 142225194) is N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide is [H]/N=C/C=C(\N)CCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(-c2ncco2)nc(N(CCC)CCC)c1.

What is the InChIKey of N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

The InChIKey is LWJYAQFYRVYWMK-QBQXKHPQSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-3-10-37(11-4-2)27-17-20(16-25(35-27)29-34-9-12-40-29)28(39)36-24(26(38)6-5-23(33)7-8-32)15-19-13-21(30)18-22(31)14-19/h7-9,12-14,16-18,24,26,32,38H,3-6,10-11,15,33H2,1-2H3,(H,36,39)/b23-7-,32-8+.

What are the key properties of N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide?

N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 142225194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).