1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C23H28F2N6O — CID 139398979

IUPAC1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C23H28F2N6O/c1-14(32)30-8-6-20(27-2)19(13-30)23(26)31-7-4-5-15-9-17(16-11-28-29(3)12-16)18(22(24)25)10-21(15)31/h9-12,22,26-27H,4-8,13H2,1-3H3/b26-23+
InChIKeyKWFCYOMXWMPYEB-WNAAXNPUSA-N
MW442.51 g/mol
LogP3.48
Rot. Bonds4

About 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398979) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398979
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C23H28F2N6O/c1-14(32)30-8-6-20(27-2)19(13-30)23(26)31-7-4-5-15-9-17(16-11-28-29(3)12-16)18(22(24)25)10-21(15)31/h9-12,22,26-27H,4-8,13H2,1-3H3/b26-23+
InChIKeyKWFCYOMXWMPYEB-WNAAXNPUSA-N
XLogP3.48
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398979) is 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is KWFCYOMXWMPYEB-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H28F2N6O/c1-14(32)30-8-6-20(27-2)19(13-30)23(26)31-7-4-5-15-9-17(16-11-28-29(3)12-16)18(22(24)25)10-21(15)31/h9-12,22,26-27H,4-8,13H2,1-3H3/b26-23+.
What are the key properties of 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 442.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).