N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C17H14F3IN4O2 — CID 164568000

IUPACN-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(CCI)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H14F3IN4O2/c1-27-14-8-12-10(9-25(24-12)6-5-21)7-13(14)23-16(26)11-3-2-4-15(22-11)17(18,19)20/h2-4,7-9H,5-6H2,1H3,(H,23,26)
InChIKeyACWVPLDDHKBPSX-UHFFFAOYSA-N
MW490.22 g/mol
LogP4.15
Rot. Bonds5

About N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164568000) has the molecular formula C17H14F3IN4O2 and a molecular weight of 490.22 g/mol. Its IUPAC name is N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164568000
Molecular FormulaC17H14F3IN4O2
Molecular Weight490.22 g/mol
Exact Mass490.01
IUPAC NameN-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(CCI)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H14F3IN4O2/c1-27-14-8-12-10(9-25(24-12)6-5-21)7-13(14)23-16(26)11-3-2-4-15(22-11)17(18,19)20/h2-4,7-9H,5-6H2,1H3,(H,23,26)
InChIKeyACWVPLDDHKBPSX-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164568000) is N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(CCI)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ACWVPLDDHKBPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3IN4O2/c1-27-14-8-12-10(9-25(24-12)6-5-21)7-13(14)23-16(26)11-3-2-4-15(22-11)17(18,19)20/h2-4,7-9H,5-6H2,1H3,(H,23,26).
What are the key properties of N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 490.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164568000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).