N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide

C21H12ClI2N3O3 — CID 45110508

IUPACN-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
SMILESCc1c(I)ccc2c1C(=O)N(c1cc(I)c(NC(=O)c3ccccn3)cc1Cl)C2=O
InChIInChI=1S/C21H12ClI2N3O3/c1-10-13(23)6-5-11-18(10)21(30)27(20(11)29)17-9-14(24)16(8-12(17)22)26-19(28)15-4-2-3-7-25-15/h2-9H,1H3,(H,26,28)
InChIKeyJQWDPZJREKCEJT-UHFFFAOYSA-N
MW643.61 g/mol
LogP5.31
Rot. Bonds3

About N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide

N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 45110508) has the molecular formula C21H12ClI2N3O3 and a molecular weight of 643.61 g/mol. Its IUPAC name is N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID45110508
Molecular FormulaC21H12ClI2N3O3
Molecular Weight643.61 g/mol
Exact Mass642.87
IUPAC NameN-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
SMILESCc1c(I)ccc2c1C(=O)N(c1cc(I)c(NC(=O)c3ccccn3)cc1Cl)C2=O
InChIInChI=1S/C21H12ClI2N3O3/c1-10-13(23)6-5-11-18(10)21(30)27(20(11)29)17-9-14(24)16(8-12(17)22)26-19(28)15-4-2-3-7-25-15/h2-9H,1H3,(H,26,28)
InChIKeyJQWDPZJREKCEJT-UHFFFAOYSA-N
XLogP5.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide (CID 45110508) is N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide is Cc1c(I)ccc2c1C(=O)N(c1cc(I)c(NC(=O)c3ccccn3)cc1Cl)C2=O.
What is the InChIKey of N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is JQWDPZJREKCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClI2N3O3/c1-10-13(23)6-5-11-18(10)21(30)27(20(11)29)17-9-14(24)16(8-12(17)22)26-19(28)15-4-2-3-7-25-15/h2-9H,1H3,(H,26,28).
What are the key properties of N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 643.61 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-iodo-4-(5-iodo-4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 45110508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).