1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea

C35H41N7O5S — CID 155314986

IUPAC1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea
SMILESCNS(=O)(=O)c1cc(NC(=O)N[C@@]2(C=O)C=C[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C35H41N7O5S/c1-33(2,3)23-18-24(20-26(19-23)48(45,46)36-5)37-32(44)38-35(22-43)16-14-29(27-10-7-8-11-28(27)35)47-25-12-13-30-39-40-31(42(30)21-25)34(4)15-9-17-41(34)6/h7-8,10-14,16,18-22,29,36H,9,15,17H2,1-6H3,(H2,37,38,44)/t29-,34+,35-/m1/s1
InChIKeyFWFTUNOQWCTMDU-FSWPNNSKSA-N
MW671.82 g/mol
LogP4.78
Rot. Bonds8

About 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea

1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea (PubChem CID 155314986) has the molecular formula C35H41N7O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea
PubChem CID155314986
Molecular FormulaC35H41N7O5S
Molecular Weight671.82 g/mol
Exact Mass671.29
IUPAC Name1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea
SMILESCNS(=O)(=O)c1cc(NC(=O)N[C@@]2(C=O)C=C[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C35H41N7O5S/c1-33(2,3)23-18-24(20-26(19-23)48(45,46)36-5)37-32(44)38-35(22-43)16-14-29(27-10-7-8-11-28(27)35)47-25-12-13-30-39-40-31(42(30)21-25)34(4)15-9-17-41(34)6/h7-8,10-14,16,18-22,29,36H,9,15,17H2,1-6H3,(H2,37,38,44)/t29-,34+,35-/m1/s1
InChIKeyFWFTUNOQWCTMDU-FSWPNNSKSA-N
XLogP4.78
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea (CID 155314986) is 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea is CNS(=O)(=O)c1cc(NC(=O)N[C@@]2(C=O)C=C[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea?
The InChIKey is FWFTUNOQWCTMDU-FSWPNNSKSA-N. The full InChI is InChI=1S/C35H41N7O5S/c1-33(2,3)23-18-24(20-26(19-23)48(45,46)36-5)37-32(44)38-35(22-43)16-14-29(27-10-7-8-11-28(27)35)47-25-12-13-30-39-40-31(42(30)21-25)34(4)15-9-17-41(34)6/h7-8,10-14,16,18-22,29,36H,9,15,17H2,1-6H3,(H2,37,38,44)/t29-,34+,35-/m1/s1.
What are the key properties of 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea?
1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea has a molecular weight of 671.82 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(methylsulfamoyl)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1-formyl-4H-naphthalen-1-yl]urea is sourced from PubChem (CID 155314986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).