N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

C22H20BrN5O — CID 5433399

IUPACN-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H20BrN5O/c1-14-12-17(16(3)28(14)19-9-7-18(23)8-10-19)13-24-26-22(29)21-15(2)25-20-6-4-5-11-27(20)21/h4-13H,1-3H3,(H,26,29)/b24-13+
InChIKeyCLDNIYANXXMZBC-ZMOGYAJESA-N
MW450.34 g/mol
LogP4.58
Rot. Bonds4

About N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 5433399) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID5433399
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC NameN-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H20BrN5O/c1-14-12-17(16(3)28(14)19-9-7-18(23)8-10-19)13-24-26-22(29)21-15(2)25-20-6-4-5-11-27(20)21/h4-13H,1-3H3,(H,26,29)/b24-13+
InChIKeyCLDNIYANXXMZBC-ZMOGYAJESA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide (CID 5433399) is N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide is Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is CLDNIYANXXMZBC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-14-12-17(16(3)28(14)19-9-7-18(23)8-10-19)13-24-26-22(29)21-15(2)25-20-6-4-5-11-27(20)21/h4-13H,1-3H3,(H,26,29)/b24-13+.
What are the key properties of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide?
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 5433399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).