4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile

C24H22FN7 — CID 118920657

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3nnc(N4CCC(N)CC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C24H22FN7/c1-31-14-18-10-16(4-5-22(18)30-31)24-20(15-2-3-17(13-26)21(25)11-15)12-23(28-29-24)32-8-6-19(27)7-9-32/h2-5,10-12,14,19H,6-9,27H2,1H3
InChIKeyNGVLEPCITBWZPO-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.64
Rot. Bonds3

About 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile (PubChem CID 118920657) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
PubChem CID118920657
Molecular FormulaC24H22FN7
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3nnc(N4CCC(N)CC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C24H22FN7/c1-31-14-18-10-16(4-5-22(18)30-31)24-20(15-2-3-17(13-26)21(25)11-15)12-23(28-29-24)32-8-6-19(27)7-9-32/h2-5,10-12,14,19H,6-9,27H2,1H3
InChIKeyNGVLEPCITBWZPO-UHFFFAOYSA-N
XLogP3.64
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile (CID 118920657) is 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile is Cn1cc2cc(-c3nnc(N4CCC(N)CC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile?
The InChIKey is NGVLEPCITBWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7/c1-31-14-18-10-16(4-5-22(18)30-31)24-20(15-2-3-17(13-26)21(25)11-15)12-23(28-29-24)32-8-6-19(27)7-9-32/h2-5,10-12,14,19H,6-9,27H2,1H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile has a molecular weight of 427.49 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).