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

C32H26F2N6O3S2 — CID 5093103

IUPAC3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccc(F)c2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C32H26F2N6O3S2/c1-43-27-9-3-2-8-25(27)39-29(18-35-31(42)21-6-4-7-23(34)16-21)36-37-32(39)45-19-30(41)40-26(20-11-13-22(33)14-12-20)17-24(38-40)28-10-5-15-44-28/h2-16,26H,17-19H2,1H3,(H,35,42)
InChIKeyLWTBCIVZGXROOY-UHFFFAOYSA-N
MW644.73 g/mol
LogP6.02
Rot. Bonds10

About 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5093103) has the molecular formula C32H26F2N6O3S2 and a molecular weight of 644.73 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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID5093103
Molecular FormulaC32H26F2N6O3S2
Molecular Weight644.73 g/mol
Exact Mass644.15
IUPAC Name3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccc(F)c2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C32H26F2N6O3S2/c1-43-27-9-3-2-8-25(27)39-29(18-35-31(42)21-6-4-7-23(34)16-21)36-37-32(39)45-19-30(41)40-26(20-11-13-22(33)14-12-20)17-24(38-40)28-10-5-15-44-28/h2-16,26H,17-19H2,1H3,(H,35,42)
InChIKeyLWTBCIVZGXROOY-UHFFFAOYSA-N
XLogP6.02
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 5093103) is 3-fluoro-N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1-n1c(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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is LWTBCIVZGXROOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O3S2/c1-43-27-9-3-2-8-25(27)39-29(18-35-31(42)21-6-4-7-23(34)16-21)36-37-32(39)45-19-30(41)40-26(20-11-13-22(33)14-12-20)17-24(38-40)28-10-5-15-44-28/h2-16,26H,17-19H2,1H3,(H,35,42).
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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 644.73 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5093103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).