N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C35H33FN6O5S2 — CID 92906519

IUPACN-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C35H33FN6O5S2/c1-4-47-23-16-14-22(15-17-23)41-31(20-37-34(44)24-9-5-6-11-26(24)36)38-39-35(41)49-21-32(43)42-28(19-27(40-42)30-13-8-18-48-30)25-10-7-12-29(45-2)33(25)46-3/h5-18,28H,4,19-21H2,1-3H3,(H,37,44)/t28-/m0/s1
InChIKeyFYDSHIWXWPIHGS-NDEPHWFRSA-N
MW700.82 g/mol
LogP6.28
Rot. Bonds13

About N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 92906519) has the molecular formula C35H33FN6O5S2 and a molecular weight of 700.82 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID92906519
Molecular FormulaC35H33FN6O5S2
Molecular Weight700.82 g/mol
Exact Mass700.19
IUPAC NameN-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C35H33FN6O5S2/c1-4-47-23-16-14-22(15-17-23)41-31(20-37-34(44)24-9-5-6-11-26(24)36)38-39-35(41)49-21-32(43)42-28(19-27(40-42)30-13-8-18-48-30)25-10-7-12-29(45-2)33(25)46-3/h5-18,28H,4,19-21H2,1-3H3,(H,37,44)/t28-/m0/s1
InChIKeyFYDSHIWXWPIHGS-NDEPHWFRSA-N
XLogP6.28
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 99660658
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99661152
N-[[4-(4-ethoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660345
N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4231684
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 99660162
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99660387
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660288
N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 3633347
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99656112
N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 99660114
N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99659762
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99659862

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 92906519) is N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is CCOc1ccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccc(OC)c2OC)cc1.
What is the InChIKey of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is FYDSHIWXWPIHGS-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H33FN6O5S2/c1-4-47-23-16-14-22(15-17-23)41-31(20-37-34(44)24-9-5-6-11-26(24)36)38-39-35(41)49-21-32(43)42-28(19-27(40-42)30-13-8-18-48-30)25-10-7-12-29(45-2)33(25)46-3/h5-18,28H,4,19-21H2,1-3H3,(H,37,44)/t28-/m0/s1.
What are the key properties of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 700.82 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 92906519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).