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

C34H31FN6O3S2 — CID 4620306

IUPACN-[[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
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(C)c3C)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C34H31FN6O3S2/c1-21-6-4-7-28(22(21)2)40-31(19-36-33(43)30-8-5-17-45-30)37-38-34(40)46-20-32(42)41-29(24-9-13-25(35)14-10-24)18-27(39-41)23-11-15-26(44-3)16-12-23/h4-17,29H,18-20H2,1-3H3,(H,36,43)
InChIKeyVNXDOPCRRSRFFX-UHFFFAOYSA-N
MW654.79 g/mol
LogP6.49
Rot. Bonds10

About 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

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 (PubChem CID 4620306) has the molecular formula C34H31FN6O3S2 and a molecular weight of 654.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID4620306
Molecular FormulaC34H31FN6O3S2
Molecular Weight654.79 g/mol
Exact Mass654.19
IUPAC NameN-[[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
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(C)c3C)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C34H31FN6O3S2/c1-21-6-4-7-28(22(21)2)40-31(19-36-33(43)30-8-5-17-45-30)37-38-34(40)46-20-32(42)41-29(24-9-13-25(35)14-10-24)18-27(39-41)23-11-15-26(44-3)16-12-23/h4-17,29H,18-20H2,1-3H3,(H,36,43)
InChIKeyVNXDOPCRRSRFFX-UHFFFAOYSA-N
XLogP6.49
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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-[[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
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-[[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-(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-(2,3-dimethylphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 5052430
N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99655796
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-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3644803
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(C)c3C)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is VNXDOPCRRSRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3S2/c1-21-6-4-7-28(22(21)2)40-31(19-36-33(43)30-8-5-17-45-30)37-38-34(40)46-20-32(42)41-29(24-9-13-25(35)14-10-24)18-27(39-41)23-11-15-26(44-3)16-12-23/h4-17,29H,18-20H2,1-3H3,(H,36,43).
What are the key properties of 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?
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 has a molecular weight of 654.79 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4620306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).