1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one

C17H13ClF4N2O3 — CID 153362741

IUPAC1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1nc(-c2ccc(F)c3c2OC(F)(F)O3)c(F)c(N)c1Cl
InChIInChI=1S/C17H13ClF4N2O3/c1-3-6(2)14(25)13-9(18)11(23)10(20)12(24-13)7-4-5-8(19)16-15(7)26-17(21,22)27-16/h4-6H,3H2,1-2H3,(H2,23,24)
InChIKeyUFSNDLFFZCYLEV-UHFFFAOYSA-N
MW404.75 g/mol
LogP4.81
Rot. Bonds4

About 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one

1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one (PubChem CID 153362741) has the molecular formula C17H13ClF4N2O3 and a molecular weight of 404.75 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one
PubChem CID153362741
Molecular FormulaC17H13ClF4N2O3
Molecular Weight404.75 g/mol
Exact Mass404.06
IUPAC Name1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1nc(-c2ccc(F)c3c2OC(F)(F)O3)c(F)c(N)c1Cl
InChIInChI=1S/C17H13ClF4N2O3/c1-3-6(2)14(25)13-9(18)11(23)10(20)12(24-13)7-4-5-8(19)16-15(7)26-17(21,22)27-16/h4-6H,3H2,1-2H3,(H2,23,24)
InChIKeyUFSNDLFFZCYLEV-UHFFFAOYSA-N
XLogP4.81
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one (CID 153362741) is 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one is CCC(C)C(=O)c1nc(-c2ccc(F)c3c2OC(F)(F)O3)c(F)c(N)c1Cl.
What is the InChIKey of 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one?
The InChIKey is UFSNDLFFZCYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O3/c1-3-6(2)14(25)13-9(18)11(23)10(20)12(24-13)7-4-5-8(19)16-15(7)26-17(21,22)27-16/h4-6H,3H2,1-2H3,(H2,23,24).
What are the key properties of 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one?
1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one has a molecular weight of 404.75 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-fluoro-6-(2,2,7-trifluoro-1,3-benzodioxol-4-yl)-2-pyridinyl]-2-methylbutan-1-one is sourced from PubChem (CID 153362741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).