5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine

C25H37F2N7 — CID 166873529

About 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine

5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine (PubChem CID 166873529) has the molecular formula C25H37F2N7 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine
• PubChem CID: 166873529
• Molecular Formula: C25H37F2N7
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.31
• IUPAC Name: 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine
• SMILES: [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNCC3)CCNC1)CCC2
• InChI: InChI=1S/C25H37F2N7/c1-30-14-17(13-28)19-11-16-3-2-10-34(23(16)12-20(19)24(26)27)25(29)21-15-32-9-6-22(21)33-18-4-7-31-8-5-18/h11-13,17-18,24,28-33H,2-10,14-15H2,1H3/b28-13+,29-25+
• InChIKey: WGUVGCROYFYDSK-HKPWHOMYSA-N
• XLogP: 2.90
• TPSA: 99.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
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 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine?

The IUPAC name of 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine (CID 166873529) is 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine.

What is the SMILES notation for 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine?

The canonical SMILES for 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine is [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNCC3)CCNC1)CCC2.

What is the InChIKey of 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine?

The InChIKey is WGUVGCROYFYDSK-HKPWHOMYSA-N. The full InChI is InChI=1S/C25H37F2N7/c1-30-14-17(13-28)19-11-16-3-2-10-34(23(16)12-20(19)24(26)27)25(29)21-15-32-9-6-22(21)33-18-4-7-31-8-5-18/h11-13,17-18,24,28-33H,2-10,14-15H2,1H3/b28-13+,29-25+.

What are the key properties of 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine?

5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine has a molecular weight of 473.62 g/mol, XLogP of 2.90, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine is sourced from PubChem (CID 166873529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).