[4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate

C18H19FN8O2 — CID 146028968

IUPAC[4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCN(c2ccnnc2)CC1
InChIInChI=1S/C18H19FN8O2/c19-15-13(11-29-18(28)25-17(21)22)2-1-12(9-20)16(15)27-7-5-26(6-8-27)14-3-4-23-24-10-14/h1-4,10H,5-8,11H2,(H4,21,22,25,28)
InChIKeyUOYAHPQGLAHFAQ-UHFFFAOYSA-N
MW398.40 g/mol
LogP0.72
Rot. Bonds4

About [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate

[4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028968) has the molecular formula C18H19FN8O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028968
Molecular FormulaC18H19FN8O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name[4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCN(c2ccnnc2)CC1
InChIInChI=1S/C18H19FN8O2/c19-15-13(11-29-18(28)25-17(21)22)2-1-12(9-20)16(15)27-7-5-26(6-8-27)14-3-4-23-24-10-14/h1-4,10H,5-8,11H2,(H4,21,22,25,28)
InChIKeyUOYAHPQGLAHFAQ-UHFFFAOYSA-N
XLogP0.72
TPSA146.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 146028968) is [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate is N#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCN(c2ccnnc2)CC1.
What is the InChIKey of [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is UOYAHPQGLAHFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN8O2/c19-15-13(11-29-18(28)25-17(21)22)2-1-12(9-20)16(15)27-7-5-26(6-8-27)14-3-4-23-24-10-14/h1-4,10H,5-8,11H2,(H4,21,22,25,28).
What are the key properties of [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
[4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 398.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-fluoro-3-(4-pyridazin-4-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).