1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine

C31H36FN9 — CID 25123430

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 25123430) has the molecular formula C31H36FN9 and a molecular weight of 553.69 g/mol. Its IUPAC name is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 25123430
• Molecular Formula: C31H36FN9
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.31
• IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: CCCN1CCC2CN(c3ccc(Nc4nc(N)n(-c5cc6c(nn5)-c5ccccc5CCC6)n4)cc3F)CCC21
• InChI: InChI=1S/C31H36FN9/c1-2-14-39-15-12-22-19-40(16-13-26(22)39)27-11-10-23(18-25(27)32)34-31-35-30(33)41(38-31)28-17-21-8-5-7-20-6-3-4-9-24(20)29(21)37-36-28/h3-4,6,9-11,17-18,22,26H,2,5,7-8,12-16,19H2,1H3,(H3,33,34,35,38)
• InChIKey: ADLDJSALRIXCQC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.99
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-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 25123430) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine is CCCN1CCC2CN(c3ccc(Nc4nc(N)n(-c5cc6c(nn5)-c5ccccc5CCC6)n4)cc3F)CCC21.

What is the InChIKey of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is ADLDJSALRIXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9/c1-2-14-39-15-12-22-19-40(16-13-26(22)39)27-11-10-23(18-25(27)32)34-31-35-30(33)41(38-31)28-17-21-8-5-7-20-6-3-4-9-24(20)29(21)37-36-28/h3-4,6,9-11,17-18,22,26H,2,5,7-8,12-16,19H2,1H3,(H3,33,34,35,38).

What are the key properties of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine?

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 553.69 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25123430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).