2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide

C44H36F6N10O5S2 — CID 162585531

IUPAC2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2ccc3c(n2)C(=C2C=CC(C(F)(F)F)=CC2)C=CN3c2ccc(-c3ccnc4ccc(-c5cnc(N)c(S(=O)(=O)N(C)C)c5)nc34)cc2OC(F)(F)F)cnc1N
InChIInChI=1S/C44H36F6N10O5S2/c1-58(2)66(61,62)37-20-26(22-54-41(37)51)31-10-11-33-39(56-31)29(15-17-53-33)25-7-13-34(36(19-25)65-44(48,49)50)60-18-16-30(24-5-8-28(9-6-24)43(45,46)47)40-35(60)14-12-32(57-40)27-21-38(42(52)55-23-27)67(63,64)59(3)4/h5,7-23H,6H2,1-4H3,(H2,51,54)(H2,52,55)
InChIKeyWKMQGSOYHJVGHK-UHFFFAOYSA-N
MW962.96 g/mol
LogP8.25
Rot. Bonds9

About 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide

2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 162585531) has the molecular formula C44H36F6N10O5S2 and a molecular weight of 962.96 g/mol. Its IUPAC name is 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID162585531
Molecular FormulaC44H36F6N10O5S2
Molecular Weight962.96 g/mol
Exact Mass962.22
IUPAC Name2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2ccc3c(n2)C(=C2C=CC(C(F)(F)F)=CC2)C=CN3c2ccc(-c3ccnc4ccc(-c5cnc(N)c(S(=O)(=O)N(C)C)c5)nc34)cc2OC(F)(F)F)cnc1N
InChIInChI=1S/C44H36F6N10O5S2/c1-58(2)66(61,62)37-20-26(22-54-41(37)51)31-10-11-33-39(56-31)29(15-17-53-33)25-7-13-34(36(19-25)65-44(48,49)50)60-18-16-30(24-5-8-28(9-6-24)43(45,46)47)40-35(60)14-12-32(57-40)27-21-38(42(52)55-23-27)67(63,64)59(3)4/h5,7-23H,6H2,1-4H3,(H2,51,54)(H2,52,55)
InChIKeyWKMQGSOYHJVGHK-UHFFFAOYSA-N
XLogP8.25
TPSA203.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.96
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide (CID 162585531) is 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1cc(-c2ccc3c(n2)C(=C2C=CC(C(F)(F)F)=CC2)C=CN3c2ccc(-c3ccnc4ccc(-c5cnc(N)c(S(=O)(=O)N(C)C)c5)nc34)cc2OC(F)(F)F)cnc1N.
What is the InChIKey of 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is WKMQGSOYHJVGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F6N10O5S2/c1-58(2)66(61,62)37-20-26(22-54-41(37)51)31-10-11-33-39(56-31)29(15-17-53-33)25-7-13-34(36(19-25)65-44(48,49)50)60-18-16-30(24-5-8-28(9-6-24)43(45,46)47)40-35(60)14-12-32(57-40)27-21-38(42(52)55-23-27)67(63,64)59(3)4/h5,7-23H,6H2,1-4H3,(H2,51,54)(H2,52,55).
What are the key properties of 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide?
2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 962.96 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-[4-[6-[6-amino-5-(dimethylsulfamoyl)-3-pyridinyl]-1,5-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]-8-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,5-naphthyridin-2-yl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 162585531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).