1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C27H37F2N7O — CID 166873124

About 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 166873124) has the molecular formula C27H37F2N7O and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 166873124
• Molecular Formula: C27H37F2N7O
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
• InChI: InChI=1S/C27H37F2N7O/c1-17(37)35-11-7-24(33-20-5-8-31-9-6-20)23(16-35)27(30)36-10-3-4-18-12-21(19-14-32-34(2)15-19)22(26(28)29)13-25(18)36/h12-14,19-20,26,30-31,33H,3-11,15-16H2,1-2H3/b30-27+
• InChIKey: DIPQDRWITSYQAE-KDJFERLWSA-N
• XLogP: 3.22
• TPSA: 87.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 166873124) is 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21.

What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is DIPQDRWITSYQAE-KDJFERLWSA-N. The full InChI is InChI=1S/C27H37F2N7O/c1-17(37)35-11-7-24(33-20-5-8-31-9-6-20)23(16-35)27(30)36-10-3-4-18-12-21(19-14-32-34(2)15-19)22(26(28)29)13-25(18)36/h12-14,19-20,26,30-31,33H,3-11,15-16H2,1-2H3/b30-27+.

What are the key properties of 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 513.64 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 166873124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).