3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C26H22F2N6O2S2 — CID 4186938

IUPAC3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2cccc(F)c2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C26H22F2N6O2S2/c1-33-23(14-29-25(36)17-4-2-5-19(28)12-17)30-31-26(33)38-15-24(35)34-21(16-7-9-18(27)10-8-16)13-20(32-34)22-6-3-11-37-22/h2-12,21H,13-15H2,1H3,(H,29,36)
InChIKeyJNLYHARILLTBAV-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.55
Rot. Bonds8

About 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4186938) has the molecular formula C26H22F2N6O2S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4186938
Molecular FormulaC26H22F2N6O2S2
Molecular Weight552.63 g/mol
Exact Mass552.12
IUPAC Name3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2cccc(F)c2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C26H22F2N6O2S2/c1-33-23(14-29-25(36)17-4-2-5-19(28)12-17)30-31-26(33)38-15-24(35)34-21(16-7-9-18(27)10-8-16)13-20(32-34)22-6-3-11-37-22/h2-12,21H,13-15H2,1H3,(H,29,36)
InChIKeyJNLYHARILLTBAV-UHFFFAOYSA-N
XLogP4.55
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4186938) is 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2cccc(F)c2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is JNLYHARILLTBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2S2/c1-33-23(14-29-25(36)17-4-2-5-19(28)12-17)30-31-26(33)38-15-24(35)34-21(16-7-9-18(27)10-8-16)13-20(32-34)22-6-3-11-37-22/h2-12,21H,13-15H2,1H3,(H,29,36).
What are the key properties of 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 552.63 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4186938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).