4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C28H35F2N7O2 — CID 139398324

About 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 139398324) has the molecular formula C28H35F2N7O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
• PubChem CID: 139398324
• Molecular Formula: C28H35F2N7O2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.28
• IUPAC Name: 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C28H35F2N7O2/c1-18(39)36-10-5-21(6-11-36)33-25-7-9-35(17-38)16-24(25)28(31)37-8-3-4-19-12-22(20-14-32-34(2)15-20)23(27(29)30)13-26(19)37/h12-15,17,21,27,31,33H,3-11,16H2,1-2H3/b31-28+
• InChIKey: VBGPNPRZZBXDHY-CCFHIKDMSA-N
• XLogP: 3.47
• TPSA: 97.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 139398324) is 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is [H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The InChIKey is VBGPNPRZZBXDHY-CCFHIKDMSA-N. The full InChI is InChI=1S/C28H35F2N7O2/c1-18(39)36-10-5-21(6-11-36)33-25-7-9-35(17-38)16-24(25)28(31)37-8-3-4-19-12-22(20-14-32-34(2)15-20)23(27(29)30)13-26(19)37/h12-15,17,21,27,31,33H,3-11,16H2,1-2H3/b31-28+.

What are the key properties of 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 539.63 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 139398324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).