1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea

C36H39IN8O6S — CID 163855989

About 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea

1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea (PubChem CID 163855989) has the molecular formula C36H39IN8O6S and a molecular weight of 838.73 g/mol. Its IUPAC name is 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea.

Molecular Properties

• Compound Name: 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea
• PubChem CID: 163855989
• Molecular Formula: C36H39IN8O6S
• Molecular Weight: 838.73 g/mol
• Exact Mass: 838.18
• IUPAC Name: 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea
• SMILES: CCCC(I)c1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N(C)C(=O)N(C)S(C)(=O)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C36H39IN8O6S/c1-6-9-28(37)30-21-33(45(42-30)25-14-12-23(2)13-15-25)41-34(46)39-29-16-17-31(27-11-8-7-10-26(27)29)51-22-24-18-19-38-32(20-24)40-35(47)43(3)36(48)44(4)52(5,49)50/h7-8,10-21,28H,6,9,22H2,1-5H3,(H,38,40,47)(H2,39,41,46)
• InChIKey: OYIROBGSWSXXIL-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 167.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?

The IUPAC name of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea (CID 163855989) is 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea.

What is the SMILES notation for 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?

The canonical SMILES for 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea is CCCC(I)c1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N(C)C(=O)N(C)S(C)(=O)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?

The InChIKey is OYIROBGSWSXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39IN8O6S/c1-6-9-28(37)30-21-33(45(42-30)25-14-12-23(2)13-15-25)41-34(46)39-29-16-17-31(27-11-8-7-10-26(27)29)51-22-24-18-19-38-32(20-24)40-35(47)43(3)36(48)44(4)52(5,49)50/h7-8,10-21,28H,6,9,22H2,1-5H3,(H,38,40,47)(H2,39,41,46).

What are the key properties of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?

1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea has a molecular weight of 838.73 g/mol, XLogP of 7.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea is sourced from PubChem (CID 163855989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).