1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

C29H32FN9S — CID 25126111

IUPAC1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1SCC2
InChIInChI=1S/C29H32FN9S/c30-23-18-20(7-8-24(23)38-14-9-21(10-15-38)37-12-3-4-13-37)32-29-33-28(31)39(36-29)26-17-19-11-16-40-25-6-2-1-5-22(25)27(19)35-34-26/h1-2,5-8,17-18,21H,3-4,9-16H2,(H3,31,32,33,36)
InChIKeyXGWYRUDERLBPHB-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.90
Rot. Bonds5

About 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 25126111) has the molecular formula C29H32FN9S and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID25126111
Molecular FormulaC29H32FN9S
Molecular Weight557.70 g/mol
Exact Mass557.25
IUPAC Name1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1SCC2
InChIInChI=1S/C29H32FN9S/c30-23-18-20(7-8-24(23)38-14-9-21(10-15-38)37-12-3-4-13-37)32-29-33-28(31)39(36-29)26-17-19-11-16-40-25-6-2-1-5-22(25)27(19)35-34-26/h1-2,5-8,17-18,21H,3-4,9-16H2,(H3,31,32,33,36)
InChIKeyXGWYRUDERLBPHB-UHFFFAOYSA-N
XLogP4.90
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-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-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 25126111) is 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-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-dihydro-[1]benzothiepino[5,4-c]pyridazin-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-dihydro-[1]benzothiepino[5,4-c]pyridazin-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)-c1ccccc1SCC2.
What is the InChIKey of 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is XGWYRUDERLBPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9S/c30-23-18-20(7-8-24(23)38-14-9-21(10-15-38)37-12-3-4-13-37)32-29-33-28(31)39(36-29)26-17-19-11-16-40-25-6-2-1-5-22(25)27(19)35-34-26/h1-2,5-8,17-18,21H,3-4,9-16H2,(H3,31,32,33,36).
What are the key properties of 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-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 557.70 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-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 25126111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).