3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile

C22H26ClN5 — CID 171826892

IUPAC3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1cc(C#N)cc(Cl)c1-c1nnc2c(c1C)CCCN2[C@@H]1CCCN(C)C1
InChIInChI=1S/C22H26ClN5/c1-14-10-16(12-24)11-19(23)20(14)21-15(2)18-7-5-9-28(22(18)26-25-21)17-6-4-8-27(3)13-17/h10-11,17H,4-9,13H2,1-3H3/t17-/m1/s1
InChIKeyFGHZDIMOKYAKME-QGZVFWFLSA-N
MW395.94 g/mol
LogP4.13
Rot. Bonds2

About 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile

3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile (PubChem CID 171826892) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
PubChem CID171826892
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1cc(C#N)cc(Cl)c1-c1nnc2c(c1C)CCCN2[C@@H]1CCCN(C)C1
InChIInChI=1S/C22H26ClN5/c1-14-10-16(12-24)11-19(23)20(14)21-15(2)18-7-5-9-28(22(18)26-25-21)17-6-4-8-27(3)13-17/h10-11,17H,4-9,13H2,1-3H3/t17-/m1/s1
InChIKeyFGHZDIMOKYAKME-QGZVFWFLSA-N
XLogP4.13
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile (CID 171826892) is 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile is Cc1cc(C#N)cc(Cl)c1-c1nnc2c(c1C)CCCN2[C@@H]1CCCN(C)C1.
What is the InChIKey of 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The InChIKey is FGHZDIMOKYAKME-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-14-10-16(12-24)11-19(23)20(14)21-15(2)18-7-5-9-28(22(18)26-25-21)17-6-4-8-27(3)13-17/h10-11,17H,4-9,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile has a molecular weight of 395.94 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171826892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).