1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide

C19H14ClFN5O2+ — CID 162515027

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc(F)cn1)c1c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C19H13ClFN5O2/c20-14-6-4-12(9-22-14)11-26-16-3-1-2-8-25(16)17(19(26)28)18(27)24-15-7-5-13(21)10-23-15/h1-10H,11H2,(H-,23,24,27,28)/p+1
InChIKeyAWRXXDSJVIZTRM-UHFFFAOYSA-O
MW398.81 g/mol
LogP2.82
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (PubChem CID 162515027) has the molecular formula C19H14ClFN5O2+ and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
PubChem CID162515027
Molecular FormulaC19H14ClFN5O2+
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc(F)cn1)c1c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C19H13ClFN5O2/c20-14-6-4-12(9-22-14)11-26-16-3-1-2-8-25(16)17(19(26)28)18(27)24-15-7-5-13(21)10-23-15/h1-10H,11H2,(H-,23,24,27,28)/p+1
InChIKeyAWRXXDSJVIZTRM-UHFFFAOYSA-O
XLogP2.82
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (CID 162515027) is 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is O=C(Nc1ccc(F)cn1)c1c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The InChIKey is AWRXXDSJVIZTRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13ClFN5O2/c20-14-6-4-12(9-22-14)11-26-16-3-1-2-8-25(16)17(19(26)28)18(27)24-15-7-5-13(21)10-23-15/h1-10H,11H2,(H-,23,24,27,28)/p+1.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide has a molecular weight of 398.81 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 162515027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).