1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone

C22H23Cl2N5O2 — CID 159337379

IUPAC1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)Cc2nnc3cc(CN)c(-c4ccc(Cl)cc4Cl)cn23)CC1
InChIInChI=1S/C22H23Cl2N5O2/c1-13(30)28-6-4-14(5-7-28)20(31)10-22-27-26-21-8-15(11-25)18(12-29(21)22)17-3-2-16(23)9-19(17)24/h2-3,8-9,12,14H,4-7,10-11,25H2,1H3
InChIKeyOSONICQZXNOPQV-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.53
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone

1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone (PubChem CID 159337379) has the molecular formula C22H23Cl2N5O2 and a molecular weight of 460.37 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone
PubChem CID159337379
Molecular FormulaC22H23Cl2N5O2
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)Cc2nnc3cc(CN)c(-c4ccc(Cl)cc4Cl)cn23)CC1
InChIInChI=1S/C22H23Cl2N5O2/c1-13(30)28-6-4-14(5-7-28)20(31)10-22-27-26-21-8-15(11-25)18(12-29(21)22)17-3-2-16(23)9-19(17)24/h2-3,8-9,12,14H,4-7,10-11,25H2,1H3
InChIKeyOSONICQZXNOPQV-UHFFFAOYSA-N
XLogP3.53
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone (CID 159337379) is 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone is CC(=O)N1CCC(C(=O)Cc2nnc3cc(CN)c(-c4ccc(Cl)cc4Cl)cn23)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone?
The InChIKey is OSONICQZXNOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2/c1-13(30)28-6-4-14(5-7-28)20(31)10-22-27-26-21-8-15(11-25)18(12-29(21)22)17-3-2-16(23)9-19(17)24/h2-3,8-9,12,14H,4-7,10-11,25H2,1H3.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone?
1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone has a molecular weight of 460.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-2-[7-(aminomethyl)-6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanone is sourced from PubChem (CID 159337379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).