1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C15H11ClF4N4O+2 — CID 58023998

IUPAC1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(Cl)c2c(F)ccc[n+]12
InChIInChI=1S/C15H9ClF4N4O/c16-12-10-8(17)4-3-7-24(10)13(23-12)14(25)22-11(15(18,19)20)9-5-1-2-6-21-9/h1-7,11H,(H,22,25)/p+2
InChIKeyBJVMTTTZUZJYTA-UHFFFAOYSA-P
MW374.73 g/mol
LogP2.39
Rot. Bonds3

About 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58023998) has the molecular formula C15H11ClF4N4O+2 and a molecular weight of 374.73 g/mol. Its IUPAC name is 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58023998
Molecular FormulaC15H11ClF4N4O+2
Molecular Weight374.73 g/mol
Exact Mass374.05
IUPAC Name1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(Cl)c2c(F)ccc[n+]12
InChIInChI=1S/C15H9ClF4N4O/c16-12-10-8(17)4-3-7-24(10)13(23-12)14(25)22-11(15(18,19)20)9-5-1-2-6-21-9/h1-7,11H,(H,22,25)/p+2
InChIKeyBJVMTTTZUZJYTA-UHFFFAOYSA-P
XLogP2.39
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58023998) is 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(Cl)c2c(F)ccc[n+]12.
What is the InChIKey of 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is BJVMTTTZUZJYTA-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H9ClF4N4O/c16-12-10-8(17)4-3-7-24(10)13(23-12)14(25)22-11(15(18,19)20)9-5-1-2-6-21-9/h1-7,11H,(H,22,25)/p+2.
What are the key properties of 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 374.73 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-fluoro-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58023998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).