N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide

C20H11Cl2FN6OS — CID 46866254

IUPACN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)c(F)cn1
InChIInChI=1S/C20H11Cl2FN6OS/c1-9(30)28-16-5-12(15(23)7-25-16)18-13(6-24)17(11-3-2-10(21)4-14(11)22)19(31-18)20-26-8-27-29-20/h2-5,7-8H,1H3,(H,25,28,30)(H,26,27,29)
InChIKeyOUHMDBGLZNHQMW-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.54
Rot. Bonds4

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide (PubChem CID 46866254) has the molecular formula C20H11Cl2FN6OS and a molecular weight of 473.32 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
PubChem CID46866254
Molecular FormulaC20H11Cl2FN6OS
Molecular Weight473.32 g/mol
Exact Mass472.01
IUPAC NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)c(F)cn1
InChIInChI=1S/C20H11Cl2FN6OS/c1-9(30)28-16-5-12(15(23)7-25-16)18-13(6-24)17(11-3-2-10(21)4-14(11)22)19(31-18)20-26-8-27-29-20/h2-5,7-8H,1H3,(H,25,28,30)(H,26,27,29)
InChIKeyOUHMDBGLZNHQMW-UHFFFAOYSA-N
XLogP5.54
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide (CID 46866254) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)c(F)cn1.
What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The InChIKey is OUHMDBGLZNHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2FN6OS/c1-9(30)28-16-5-12(15(23)7-25-16)18-13(6-24)17(11-3-2-10(21)4-14(11)22)19(31-18)20-26-8-27-29-20/h2-5,7-8H,1H3,(H,25,28,30)(H,26,27,29).
What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide has a molecular weight of 473.32 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 46866254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).