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

C35H33FN6O4S2 — CID 99660162

IUPACN-[[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
SMILESCOc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cc(C)ccc2C)c1OC
InChIInChI=1S/C35H33FN6O4S2/c1-21-14-15-22(2)27(17-21)41-31(19-37-34(44)23-9-5-6-11-25(23)36)38-39-35(41)48-20-32(43)42-28(18-26(40-42)30-13-8-16-47-30)24-10-7-12-29(45-3)33(24)46-4/h5-17,28H,18-20H2,1-4H3,(H,37,44)/t28-/m1/s1
InChIKeyJITKFGLYUWIUGY-MUUNZHRXSA-N
MW684.82 g/mol
LogP6.50
Rot. Bonds11

About 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

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 (PubChem CID 99660162) has the molecular formula C35H33FN6O4S2 and a molecular weight of 684.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID99660162
Molecular FormulaC35H33FN6O4S2
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC NameN-[[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
SMILESCOc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cc(C)ccc2C)c1OC
InChIInChI=1S/C35H33FN6O4S2/c1-21-14-15-22(2)27(17-21)41-31(19-37-34(44)23-9-5-6-11-25(23)36)38-39-35(41)48-20-32(43)42-28(18-26(40-42)30-13-8-16-47-30)24-10-7-12-29(45-3)33(24)46-4/h5-17,28H,18-20H2,1-4H3,(H,37,44)/t28-/m1/s1
InChIKeyJITKFGLYUWIUGY-MUUNZHRXSA-N
XLogP6.50
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660288
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-[[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
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
N-[[5-[2-[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]-2-phenylacetamide
CID 5194468
N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3471501
2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660163
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-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660419
N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660815
N-[[4-(2,3-dimethylphenyl)-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 99660287
N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4178531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cc(C)ccc2C)c1OC.
What is the InChIKey of 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?
The InChIKey is JITKFGLYUWIUGY-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H33FN6O4S2/c1-21-14-15-22(2)27(17-21)41-31(19-37-34(44)23-9-5-6-11-25(23)36)38-39-35(41)48-20-32(43)42-28(18-26(40-42)30-13-8-16-47-30)24-10-7-12-29(45-3)33(24)46-4/h5-17,28H,18-20H2,1-4H3,(H,37,44)/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 684.82 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99660162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).