N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C32H26ClFN6O3S2 — CID 3647246

IUPACN-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(Cl)c3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C32H26ClFN6O3S2/c1-43-25-13-9-20(10-14-25)26-17-27(21-7-11-23(34)12-8-21)40(38-26)30(41)19-45-32-37-36-29(18-35-31(42)28-6-3-15-44-28)39(32)24-5-2-4-22(33)16-24/h2-16,27H,17-19H2,1H3,(H,35,42)
InChIKeyCOAWIQYAYJVIEG-UHFFFAOYSA-N
MW661.18 g/mol
LogP6.53
Rot. Bonds10

About N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 3647246) has the molecular formula C32H26ClFN6O3S2 and a molecular weight of 661.18 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID3647246
Molecular FormulaC32H26ClFN6O3S2
Molecular Weight661.18 g/mol
Exact Mass660.12
IUPAC NameN-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(Cl)c3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C32H26ClFN6O3S2/c1-43-25-13-9-20(10-14-25)26-17-27(21-7-11-23(34)12-8-21)40(38-26)30(41)19-45-32-37-36-29(18-35-31(42)28-6-3-15-44-28)39(32)24-5-2-4-22(33)16-24/h2-16,27H,17-19H2,1H3,(H,35,42)
InChIKeyCOAWIQYAYJVIEG-UHFFFAOYSA-N
XLogP6.53
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.18
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-(4-ethoxyphenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99660956
N-[[4-(2,3-dimethylphenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4620306
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-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3447911
N-[[4-(2-methoxyphenyl)-5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 5085390
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99656100
N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99656140
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4295877
N-[[4-(3-chlorophenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 99656067
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4053031
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660724

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 3647246) is N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(Cl)c3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is COAWIQYAYJVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN6O3S2/c1-43-25-13-9-20(10-14-25)26-17-27(21-7-11-23(34)12-8-21)40(38-26)30(41)19-45-32-37-36-29(18-35-31(42)28-6-3-15-44-28)39(32)24-5-2-4-22(33)16-24/h2-16,27H,17-19H2,1H3,(H,35,42).
What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 661.18 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3647246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).