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

C26H37F2N7O — CID 166982740

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

1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 166982740) has the molecular formula C26H37F2N7O and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 166982740
• Molecular Formula: C26H37F2N7O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNC3)CCN(C(C)=O)C1)CCC2
• InChI: InChI=1S/C26H37F2N7O/c1-16(36)34-9-6-23(33-19-5-7-32-14-19)22(15-34)26(30)35-8-3-4-17-10-20(18(12-29)13-31-2)21(25(27)28)11-24(17)35/h10-12,18-19,25,29-33H,3-9,13-15H2,1-2H3/b29-12+,30-26+
• InChIKey: YADBJDUYXCFXMO-GHOGOCDBSA-N
• XLogP: 2.76
• TPSA: 107.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
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-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 166982740) is 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

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

The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNC3)CCN(C(C)=O)C1)CCC2.

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

The InChIKey is YADBJDUYXCFXMO-GHOGOCDBSA-N. The full InChI is InChI=1S/C26H37F2N7O/c1-16(36)34-9-6-23(33-19-5-7-32-14-19)22(15-34)26(30)35-8-3-4-17-10-20(18(12-29)13-31-2)21(25(27)28)11-24(17)35/h10-12,18-19,25,29-33H,3-9,13-15H2,1-2H3/b29-12+,30-26+.

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

1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 501.63 g/mol, XLogP of 2.76, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 166982740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).