N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide

C17H17ClF3IN4O2Si — CID 163487634

About N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide

N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide (PubChem CID 163487634) has the molecular formula C17H17ClF3IN4O2Si and a molecular weight of 556.79 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide
• PubChem CID: 163487634
• Molecular Formula: C17H17ClF3IN4O2Si
• Molecular Weight: 556.79 g/mol
• Exact Mass: 555.98
• IUPAC Name: N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide
• SMILES: C=Ic1c([Si](=O)NC2(C(F)(F)F)CCC2)cn(C)c1C(=O)Nc1ccnc(Cl)c1
• InChI: InChI=1S/C17H17ClF3IN4O2Si/c1-22-13-11(29(28)25-16(5-3-6-16)17(19,20)21)9-26(2)14(13)15(27)24-10-4-7-23-12(18)8-10/h4,7-9,25H,1,3,5-6H2,2H3,(H,23,24,27)
• InChIKey: CJXCIOSXYUHYHT-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide (CID 163487634) is N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide is C=Ic1c([Si](=O)NC2(C(F)(F)F)CCC2)cn(C)c1C(=O)Nc1ccnc(Cl)c1.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide?

The InChIKey is CJXCIOSXYUHYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3IN4O2Si/c1-22-13-11(29(28)25-16(5-3-6-16)17(19,20)21)9-26(2)14(13)15(27)24-10-4-7-23-12(18)8-10/h4,7-9,25H,1,3,5-6H2,2H3,(H,23,24,27).

What are the key properties of N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide?

N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide has a molecular weight of 556.79 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-1-methyl-3-(methylidene-λ3-iodanyl)-4-[oxo-[[1-(trifluoromethyl)cyclobutyl]amino]silyl]pyrrole-2-carboxamide is sourced from PubChem (CID 163487634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).