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

C31H31FN6O5S — CID 98177101

IUPACN-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cc(OC)cc(OC)c4)n3C)[C@@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C31H31FN6O5S/c1-37-28(17-33-30(40)21-13-24(42-3)15-25(14-21)43-4)34-35-31(37)44-18-29(39)38-27(20-5-9-22(32)10-6-20)16-26(36-38)19-7-11-23(41-2)12-8-19/h5-15,27H,16-18H2,1-4H3,(H,33,40)/t27-/m1/s1
InChIKeyJQMXYJOZGMISFW-HHHXNRCGSA-N
MW618.69 g/mol
LogP4.38
Rot. Bonds11

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

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 98177101) has the molecular formula C31H31FN6O5S and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID98177101
Molecular FormulaC31H31FN6O5S
Molecular Weight618.69 g/mol
Exact Mass618.21
IUPAC NameN-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cc(OC)cc(OC)c4)n3C)[C@@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C31H31FN6O5S/c1-37-28(17-33-30(40)21-13-24(42-3)15-25(14-21)43-4)34-35-31(37)44-18-29(39)38-27(20-5-9-22(32)10-6-20)16-26(36-38)19-7-11-23(41-2)12-8-19/h5-15,27H,16-18H2,1-4H3,(H,33,40)/t27-/m1/s1
InChIKeyJQMXYJOZGMISFW-HHHXNRCGSA-N
XLogP4.38
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 98177051
4-methoxy-N-[[5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5055065
4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660451
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4995990
2-fluoro-N-[[5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4291854
N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 99660561
3-fluoro-N-[[5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 98177058
N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 98151704
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4983295
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 98141870
N-[[5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 3688164
N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4599404

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 98177101) is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cc(OC)cc(OC)c4)n3C)[C@@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is JQMXYJOZGMISFW-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31FN6O5S/c1-37-28(17-33-30(40)21-13-24(42-3)15-25(14-21)43-4)34-35-31(37)44-18-29(39)38-27(20-5-9-22(32)10-6-20)16-26(36-38)19-7-11-23(41-2)12-8-19/h5-15,27H,16-18H2,1-4H3,(H,33,40)/t27-/m1/s1.
What are the key properties of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 618.69 g/mol, XLogP of 4.38, 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-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 98177101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).