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

C21H16FN7O3 — CID 117077290

IUPAC2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2nn[nH]n2)c(F)cn1
InChIInChI=1S/C21H16FN7O3/c22-14-10-23-19(25-20(30)8-12-5-6-17-18(7-12)32-11-31-17)9-16(14)24-15-4-2-1-3-13(15)21-26-28-29-27-21/h1-7,9-10H,8,11H2,(H2,23,24,25,30)(H,26,27,28,29)
InChIKeyXCNUBNWJHSEWFG-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.05
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide (PubChem CID 117077290) has the molecular formula C21H16FN7O3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide
PubChem CID117077290
Molecular FormulaC21H16FN7O3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2nn[nH]n2)c(F)cn1
InChIInChI=1S/C21H16FN7O3/c22-14-10-23-19(25-20(30)8-12-5-6-17-18(7-12)32-11-31-17)9-16(14)24-15-4-2-1-3-13(15)21-26-28-29-27-21/h1-7,9-10H,8,11H2,(H2,23,24,25,30)(H,26,27,28,29)
InChIKeyXCNUBNWJHSEWFG-UHFFFAOYSA-N
XLogP3.05
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide (CID 117077290) is 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide is O=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2nn[nH]n2)c(F)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide?
The InChIKey is XCNUBNWJHSEWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O3/c22-14-10-23-19(25-20(30)8-12-5-6-17-18(7-12)32-11-31-17)9-16(14)24-15-4-2-1-3-13(15)21-26-28-29-27-21/h1-7,9-10H,8,11H2,(H2,23,24,25,30)(H,26,27,28,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide has a molecular weight of 433.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[5-fluoro-4-[2-(2H-tetrazol-5-yl)anilino]-2-pyridinyl]acetamide is sourced from PubChem (CID 117077290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).