[3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone

C25H26N4O4 — CID 131671447

IUPAC[3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCOc1cccc(-c2ccc3nc(C4CCCN(C(=O)c5ccoc5C)C4)nn3c2)c1OC
InChIInChI=1S/C25H26N4O4/c1-16-19(11-13-33-16)25(30)28-12-5-6-18(14-28)24-26-22-10-9-17(15-29(22)27-24)20-7-4-8-21(31-2)23(20)32-3/h4,7-11,13,15,18H,5-6,12,14H2,1-3H3
InChIKeySMPQERZMRJDGDK-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.33
Rot. Bonds5

About [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone

[3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 131671447) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID131671447
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name[3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCOc1cccc(-c2ccc3nc(C4CCCN(C(=O)c5ccoc5C)C4)nn3c2)c1OC
InChIInChI=1S/C25H26N4O4/c1-16-19(11-13-33-16)25(30)28-12-5-6-18(14-28)24-26-22-10-9-17(15-29(22)27-24)20-7-4-8-21(31-2)23(20)32-3/h4,7-11,13,15,18H,5-6,12,14H2,1-3H3
InChIKeySMPQERZMRJDGDK-UHFFFAOYSA-N
XLogP4.33
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone (CID 131671447) is [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone is COc1cccc(-c2ccc3nc(C4CCCN(C(=O)c5ccoc5C)C4)nn3c2)c1OC.
What is the InChIKey of [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is SMPQERZMRJDGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-19(11-13-33-16)25(30)28-12-5-6-18(14-28)24-26-22-10-9-17(15-29(22)27-24)20-7-4-8-21(31-2)23(20)32-3/h4,7-11,13,15,18H,5-6,12,14H2,1-3H3.
What are the key properties of [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
[3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 446.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 131671447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).