2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide

C22H17FN6O3 — CID 117077432

IUPAC2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2ncn[nH]2)c(F)cn1
InChIInChI=1S/C22H17FN6O3/c23-15-10-24-20(28-21(30)8-13-5-6-18-19(7-13)32-12-31-18)9-17(15)27-16-4-2-1-3-14(16)22-25-11-26-29-22/h1-7,9-11H,8,12H2,(H,25,26,29)(H2,24,27,28,30)
InChIKeySNBSXSYUCGHVGK-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.66
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide (PubChem CID 117077432) has the molecular formula C22H17FN6O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide
PubChem CID117077432
Molecular FormulaC22H17FN6O3
Molecular Weight432.42 g/mol
Exact Mass432.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2ncn[nH]2)c(F)cn1
InChIInChI=1S/C22H17FN6O3/c23-15-10-24-20(28-21(30)8-13-5-6-18-19(7-13)32-12-31-18)9-17(15)27-16-4-2-1-3-14(16)22-25-11-26-29-22/h1-7,9-11H,8,12H2,(H,25,26,29)(H2,24,27,28,30)
InChIKeySNBSXSYUCGHVGK-UHFFFAOYSA-N
XLogP3.66
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide (CID 117077432) is 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide is O=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2ncn[nH]2)c(F)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide?
The InChIKey is SNBSXSYUCGHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3/c23-15-10-24-20(28-21(30)8-13-5-6-18-19(7-13)32-12-31-18)9-17(15)27-16-4-2-1-3-14(16)22-25-11-26-29-22/h1-7,9-11H,8,12H2,(H,25,26,29)(H2,24,27,28,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide has a molecular weight of 432.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(1H-1,2,4-triazol-5-yl)anilino]-2-pyridinyl]acetamide is sourced from PubChem (CID 117077432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).