N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide

C22H25N7O2 — CID 138524558

IUPACN-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide
SMILESCC(=O)NCCN1Cc2cccc(Nc3cccc(-c4nncn4C(C)C)n3)c2C1=O
InChIInChI=1S/C22H25N7O2/c1-14(2)29-13-24-27-21(29)18-8-5-9-19(26-18)25-17-7-4-6-16-12-28(22(31)20(16)17)11-10-23-15(3)30/h4-9,13-14H,10-12H2,1-3H3,(H,23,30)(H,25,26)
InChIKeyNJZLHGXRHUEUOE-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.76
Rot. Bonds7

About N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide

N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide (PubChem CID 138524558) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide
PubChem CID138524558
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide
SMILESCC(=O)NCCN1Cc2cccc(Nc3cccc(-c4nncn4C(C)C)n3)c2C1=O
InChIInChI=1S/C22H25N7O2/c1-14(2)29-13-24-27-21(29)18-8-5-9-19(26-18)25-17-7-4-6-16-12-28(22(31)20(16)17)11-10-23-15(3)30/h4-9,13-14H,10-12H2,1-3H3,(H,23,30)(H,25,26)
InChIKeyNJZLHGXRHUEUOE-UHFFFAOYSA-N
XLogP2.76
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide (CID 138524558) is N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide is CC(=O)NCCN1Cc2cccc(Nc3cccc(-c4nncn4C(C)C)n3)c2C1=O.
What is the InChIKey of N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide?
The InChIKey is NJZLHGXRHUEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(2)29-13-24-27-21(29)18-8-5-9-19(26-18)25-17-7-4-6-16-12-28(22(31)20(16)17)11-10-23-15(3)30/h4-9,13-14H,10-12H2,1-3H3,(H,23,30)(H,25,26).
What are the key properties of N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide?
N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide has a molecular weight of 419.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide is sourced from PubChem (CID 138524558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).