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

C27H30FN9 — CID 69271568

IUPAC3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C27H30FN9/c28-22-18-20(8-10-24(22)36-16-12-21(13-17-36)35-14-4-5-15-35)30-27-31-26(29)37(34-27)25-11-9-23(32-33-25)19-6-2-1-3-7-19/h1-3,6-11,18,21H,4-5,12-17H2,(H3,29,30,31,34)
InChIKeyCAFQMOVCCXHITL-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.25
Rot. Bonds6

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

3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69271568) has the molecular formula C27H30FN9 and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine
PubChem CID69271568
Molecular FormulaC27H30FN9
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C27H30FN9/c28-22-18-20(8-10-24(22)36-16-12-21(13-17-36)35-14-4-5-15-35)30-27-31-26(29)37(34-27)25-11-9-23(32-33-25)19-6-2-1-3-7-19/h1-3,6-11,18,21H,4-5,12-17H2,(H3,29,30,31,34)
InChIKeyCAFQMOVCCXHITL-UHFFFAOYSA-N
XLogP4.25
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine (CID 69271568) is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1ccc(-c2ccccc2)nn1.
What is the InChIKey of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is CAFQMOVCCXHITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9/c28-22-18-20(8-10-24(22)36-16-12-21(13-17-36)35-14-4-5-15-35)30-27-31-26(29)37(34-27)25-11-9-23(32-33-25)19-6-2-1-3-7-19/h1-3,6-11,18,21H,4-5,12-17H2,(H3,29,30,31,34).
What are the key properties of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 499.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(6-phenylpyridazin-3-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).