3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide

C26H21FN4O4S — CID 18753958

IUPAC3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C2NCc3ncn(-c4cccc(C(N)=O)c4)c3C2=O)c(F)c1
InChIInChI=1S/C26H21FN4O4S/c1-36(34,35)22-8-3-2-7-18(22)15-9-10-19(20(27)12-15)23-25(32)24-21(13-29-23)30-14-31(24)17-6-4-5-16(11-17)26(28)33/h2-12,14,23,29H,13H2,1H3,(H2,28,33)
InChIKeyNXWGBKWZQPFBSN-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.21
Rot. Bonds5

About 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide

3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide (PubChem CID 18753958) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
PubChem CID18753958
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC Name3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C2NCc3ncn(-c4cccc(C(N)=O)c4)c3C2=O)c(F)c1
InChIInChI=1S/C26H21FN4O4S/c1-36(34,35)22-8-3-2-7-18(22)15-9-10-19(20(27)12-15)23-25(32)24-21(13-29-23)30-14-31(24)17-6-4-5-16(11-17)26(28)33/h2-12,14,23,29H,13H2,1H3,(H2,28,33)
InChIKeyNXWGBKWZQPFBSN-UHFFFAOYSA-N
XLogP3.21
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The IUPAC name of 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide (CID 18753958) is 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The canonical SMILES for 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide is CS(=O)(=O)c1ccccc1-c1ccc(C2NCc3ncn(-c4cccc(C(N)=O)c4)c3C2=O)c(F)c1.
What is the InChIKey of 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The InChIKey is NXWGBKWZQPFBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c1-36(34,35)22-8-3-2-7-18(22)15-9-10-19(20(27)12-15)23-25(32)24-21(13-29-23)30-14-31(24)17-6-4-5-16(11-17)26(28)33/h2-12,14,23,29H,13H2,1H3,(H2,28,33).
What are the key properties of 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide has a molecular weight of 504.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 18753958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).