2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C20H17F3N4O5 — CID 117076812

IUPAC2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccnc(NC(=O)Cc3ccc4c(c3)OCO4)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O3.C2HF3O2/c1-22-10-14(9-20-22)13-4-5-19-17(8-13)21-18(23)7-12-2-3-15-16(6-12)25-11-24-15;3-2(4,5)1(6)7/h2-6,8-10H,7,11H2,1H3,(H,19,21,23);(H,6,7)
InChIKeyMWUGZGAPIRUVCN-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.03
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117076812) has the molecular formula C20H17F3N4O5 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID117076812
Molecular FormulaC20H17F3N4O5
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccnc(NC(=O)Cc3ccc4c(c3)OCO4)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O3.C2HF3O2/c1-22-10-14(9-20-22)13-4-5-19-17(8-13)21-18(23)7-12-2-3-15-16(6-12)25-11-24-15;3-2(4,5)1(6)7/h2-6,8-10H,7,11H2,1H3,(H,19,21,23);(H,6,7)
InChIKeyMWUGZGAPIRUVCN-UHFFFAOYSA-N
XLogP3.03
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 117076812) is 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccnc(NC(=O)Cc3ccc4c(c3)OCO4)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MWUGZGAPIRUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3.C2HF3O2/c1-22-10-14(9-20-22)13-4-5-19-17(8-13)21-18(23)7-12-2-3-15-16(6-12)25-11-24-15;3-2(4,5)1(6)7/h2-6,8-10H,7,11H2,1H3,(H,19,21,23);(H,6,7).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).