N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide

C18H13F2N5O2S — CID 126690730

IUPACN-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cnc3c(c2)NS(=O)(c2ccc(F)cc2F)=N3)ccn1
InChIInChI=1S/C18H13F2N5O2S/c1-10(26)23-17-7-11(4-5-21-17)12-6-15-18(22-9-12)25-28(27,24-15)16-3-2-13(19)8-14(16)20/h2-9H,1H3,(H,21,23,26)(H,22,24,25,27)
InChIKeyAIORVADFACXUCC-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.88
Rot. Bonds3

About N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide

N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide (PubChem CID 126690730) has the molecular formula C18H13F2N5O2S and a molecular weight of 401.40 g/mol. Its IUPAC name is N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide
PubChem CID126690730
Molecular FormulaC18H13F2N5O2S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC NameN-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cnc3c(c2)NS(=O)(c2ccc(F)cc2F)=N3)ccn1
InChIInChI=1S/C18H13F2N5O2S/c1-10(26)23-17-7-11(4-5-21-17)12-6-15-18(22-9-12)25-28(27,24-15)16-3-2-13(19)8-14(16)20/h2-9H,1H3,(H,21,23,26)(H,22,24,25,27)
InChIKeyAIORVADFACXUCC-UHFFFAOYSA-N
XLogP3.88
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide (CID 126690730) is N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cnc3c(c2)NS(=O)(c2ccc(F)cc2F)=N3)ccn1.
What is the InChIKey of N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide?
The InChIKey is AIORVADFACXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O2S/c1-10(26)23-17-7-11(4-5-21-17)12-6-15-18(22-9-12)25-28(27,24-15)16-3-2-13(19)8-14(16)20/h2-9H,1H3,(H,21,23,26)(H,22,24,25,27).
What are the key properties of N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide?
N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide has a molecular weight of 401.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(2,4-difluorophenyl)-8-oxo-8λ6-thia-2,7,9-triazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 126690730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).