N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C37H38F5N9O6S — CID 169490193

IUPACN-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(F)(F)F)c(N5CCN(S(=O)(=O)N(C)C)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C37H38F5N9O6S/c1-22(2)50-21-27(35(53)51(36(50)54)25-8-5-23(38)6-9-25)34(52)44-24-7-11-30(29(39)19-24)57-26-13-14-43-32(20-26)45-31-12-10-28(37(40,41)42)33(46-31)48-15-17-49(18-16-48)58(55,56)47(3)4/h5-14,19-20,22,27H,15-18,21H2,1-4H3,(H,44,52)(H,43,45,46)
InChIKeyGUQBWBNJQMNRSD-UHFFFAOYSA-N
MW831.83 g/mol
LogP5.67
Rot. Bonds11

About N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490193) has the molecular formula C37H38F5N9O6S and a molecular weight of 831.83 g/mol. Its IUPAC name is N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490193
Molecular FormulaC37H38F5N9O6S
Molecular Weight831.83 g/mol
Exact Mass831.26
IUPAC NameN-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(F)(F)F)c(N5CCN(S(=O)(=O)N(C)C)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C37H38F5N9O6S/c1-22(2)50-21-27(35(53)51(36(50)54)25-8-5-23(38)6-9-25)34(52)44-24-7-11-30(29(39)19-24)57-26-13-14-43-32(20-26)45-31-12-10-28(37(40,41)42)33(46-31)48-15-17-49(18-16-48)58(55,56)47(3)4/h5-14,19-20,22,27H,15-18,21H2,1-4H3,(H,44,52)(H,43,45,46)
InChIKeyGUQBWBNJQMNRSD-UHFFFAOYSA-N
XLogP5.67
TPSA160.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.83
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490193) is N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(F)(F)F)c(N5CCN(S(=O)(=O)N(C)C)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is GUQBWBNJQMNRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F5N9O6S/c1-22(2)50-21-27(35(53)51(36(50)54)25-8-5-23(38)6-9-25)34(52)44-24-7-11-30(29(39)19-24)57-26-13-14-43-32(20-26)45-31-12-10-28(37(40,41)42)33(46-31)48-15-17-49(18-16-48)58(55,56)47(3)4/h5-14,19-20,22,27H,15-18,21H2,1-4H3,(H,44,52)(H,43,45,46).
What are the key properties of N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 831.83 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).