1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

C29H32FN9 — CID 59774520

About 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 59774520) has the molecular formula C29H32FN9 and a molecular weight of 525.64 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 59774520
• Molecular Formula: C29H32FN9
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.28
• IUPAC Name: 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CC2
• InChI: InChI=1S/C29H32FN9/c30-24-18-21(9-10-25(24)38-15-11-22(12-16-38)37-13-3-4-14-37)32-29-33-28(31)39(36-29)26-17-20-8-7-19-5-1-2-6-23(19)27(20)35-34-26/h1-2,5-6,9-10,17-18,22H,3-4,7-8,11-16H2,(H3,31,32,33,36)
• InChIKey: GJWJVDPUOLLAGS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 59774520) is 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CC2.

What is the InChIKey of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is GJWJVDPUOLLAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9/c30-24-18-21(9-10-25(24)38-15-11-22(12-16-38)37-13-3-4-14-37)32-29-33-28(31)39(36-29)26-17-20-8-7-19-5-1-2-6-23(19)27(20)35-34-26/h1-2,5-6,9-10,17-18,22H,3-4,7-8,11-16H2,(H3,31,32,33,36).

What are the key properties of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 525.64 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 59774520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).