2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

C23H19FN6O2S — CID 1439383

IUPAC2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C23H19FN6O2S/c1-30-21(15-10-12-25-13-11-15)28-29-23(30)33-14-20(31)26-16-6-8-17(9-7-16)27-22(32)18-4-2-3-5-19(18)24/h2-13H,14H2,1H3,(H,26,31)(H,27,32)
InChIKeyUVJWWLCZCGXXBB-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.00
Rot. Bonds7

About 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (PubChem CID 1439383) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
PubChem CID1439383
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C23H19FN6O2S/c1-30-21(15-10-12-25-13-11-15)28-29-23(30)33-14-20(31)26-16-6-8-17(9-7-16)27-22(32)18-4-2-3-5-19(18)24/h2-13H,14H2,1H3,(H,26,31)(H,27,32)
InChIKeyUVJWWLCZCGXXBB-UHFFFAOYSA-N
XLogP4.00
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (CID 1439383) is 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is Cn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1.
What is the InChIKey of 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The InChIKey is UVJWWLCZCGXXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-30-21(15-10-12-25-13-11-15)28-29-23(30)33-14-20(31)26-16-6-8-17(9-7-16)27-22(32)18-4-2-3-5-19(18)24/h2-13H,14H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide has a molecular weight of 462.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 1439383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).