2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile

C25H24FN7 — CID 118920667

IUPAC2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc4nn(C)cc4c3)nn2)CC1
InChIInChI=1S/C25H24FN7/c1-28-20-7-9-33(10-8-20)24-13-21(16-3-4-18(14-27)22(26)12-16)25(30-29-24)17-5-6-23-19(11-17)15-32(2)31-23/h3-6,11-13,15,20,28H,7-10H2,1-2H3
InChIKeyJPMWJSBBBVARKK-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.90
Rot. Bonds4

About 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile

2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile (PubChem CID 118920667) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile
PubChem CID118920667
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc4nn(C)cc4c3)nn2)CC1
InChIInChI=1S/C25H24FN7/c1-28-20-7-9-33(10-8-20)24-13-21(16-3-4-18(14-27)22(26)12-16)25(30-29-24)17-5-6-23-19(11-17)15-32(2)31-23/h3-6,11-13,15,20,28H,7-10H2,1-2H3
InChIKeyJPMWJSBBBVARKK-UHFFFAOYSA-N
XLogP3.90
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile (CID 118920667) is 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile is CNC1CCN(c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc4nn(C)cc4c3)nn2)CC1.
What is the InChIKey of 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile?
The InChIKey is JPMWJSBBBVARKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-28-20-7-9-33(10-8-20)24-13-21(16-3-4-18(14-27)22(26)12-16)25(30-29-24)17-5-6-23-19(11-17)15-32(2)31-23/h3-6,11-13,15,20,28H,7-10H2,1-2H3.
What are the key properties of 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile?
2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile has a molecular weight of 441.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[4-(methylamino)piperidin-1-yl]-3-(2-methylindazol-5-yl)pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 118920667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).