4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C32H37F3N8O3S — CID 123707804

IUPAC4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCNCc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)N(CCCn5ccc(C(F)(F)F)n5)C5CCNCC5)cc4)NC3NC2=O)cc1
InChIInChI=1S/C32H37F3N8O3S/c1-36-20-22-3-7-25(8-4-22)42-21-24-19-28(38-30(24)39-31(42)44)23-5-9-27(10-6-23)47(45,46)43(26-11-14-37-15-12-26)17-2-16-41-18-13-29(40-41)32(33,34)35/h3-10,13,18-19,21,26,30,36-38H,2,11-12,14-17,20H2,1H3,(H,39,44)
InChIKeyNVOPIQVSPCCSPC-UHFFFAOYSA-N
MW670.76 g/mol
LogP3.84
Rot. Bonds11

About 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 123707804) has the molecular formula C32H37F3N8O3S and a molecular weight of 670.76 g/mol. Its IUPAC name is 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID123707804
Molecular FormulaC32H37F3N8O3S
Molecular Weight670.76 g/mol
Exact Mass670.27
IUPAC Name4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCNCc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)N(CCCn5ccc(C(F)(F)F)n5)C5CCNCC5)cc4)NC3NC2=O)cc1
InChIInChI=1S/C32H37F3N8O3S/c1-36-20-22-3-7-25(8-4-22)42-21-24-19-28(38-30(24)39-31(42)44)23-5-9-27(10-6-23)47(45,46)43(26-11-14-37-15-12-26)17-2-16-41-18-13-29(40-41)32(33,34)35/h3-10,13,18-19,21,26,30,36-38H,2,11-12,14-17,20H2,1H3,(H,39,44)
InChIKeyNVOPIQVSPCCSPC-UHFFFAOYSA-N
XLogP3.84
TPSA123.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.76
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide with MolForge

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Related Compounds

4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 91629444
Spc 5002
CID 128886
N-{[(2-{4-[5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethyl)amino]carbonyl}pyridine-3-sulfonamide
CID 22244518
N-{[(2-{4-[5-Phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethyl)amino]carbonyl}pyridine-4-sulfonamide
CID 22244580
1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404583
N-[[3-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404747
N-[[2-fluoro-4-(methylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404929
1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57407213
1-Butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea
CID 67038513
N-[(1S)-1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxamide
CID 68040985
4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 70645902
4-ethyl-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 70653525

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 123707804) is 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is CNCc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)N(CCCn5ccc(C(F)(F)F)n5)C5CCNCC5)cc4)NC3NC2=O)cc1.
What is the InChIKey of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is NVOPIQVSPCCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O3S/c1-36-20-22-3-7-25(8-4-22)42-21-24-19-28(38-30(24)39-31(42)44)23-5-9-27(10-6-23)47(45,46)43(26-11-14-37-15-12-26)17-2-16-41-18-13-29(40-41)32(33,34)35/h3-10,13,18-19,21,26,30,36-38H,2,11-12,14-17,20H2,1H3,(H,39,44).
What are the key properties of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 670.76 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 123707804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).