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

C16H13FN5O2+ — CID 162515073

IUPAC1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESN#CCC[n+]1c(O)c(C(=O)Nc2ccc(F)cn2)n2ccccc21
InChIInChI=1S/C16H12FN5O2/c17-11-5-6-12(19-10-11)20-15(23)14-16(24)22(9-3-7-18)13-4-1-2-8-21(13)14/h1-2,4-6,8,10H,3,9H2,(H-,19,20,23,24)/p+1
InChIKeyCICMBGSWZZCHGN-UHFFFAOYSA-O
MW326.31 g/mol
LogP1.63
Rot. Bonds4

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

1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (PubChem CID 162515073) has the molecular formula C16H13FN5O2+ and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
PubChem CID162515073
Molecular FormulaC16H13FN5O2+
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESN#CCC[n+]1c(O)c(C(=O)Nc2ccc(F)cn2)n2ccccc21
InChIInChI=1S/C16H12FN5O2/c17-11-5-6-12(19-10-11)20-15(23)14-16(24)22(9-3-7-18)13-4-1-2-8-21(13)14/h1-2,4-6,8,10H,3,9H2,(H-,19,20,23,24)/p+1
InChIKeyCICMBGSWZZCHGN-UHFFFAOYSA-O
XLogP1.63
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (CID 162515073) is 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is N#CCC[n+]1c(O)c(C(=O)Nc2ccc(F)cn2)n2ccccc21.
What is the InChIKey of 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The InChIKey is CICMBGSWZZCHGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12FN5O2/c17-11-5-6-12(19-10-11)20-15(23)14-16(24)22(9-3-7-18)13-4-1-2-8-21(13)14/h1-2,4-6,8,10H,3,9H2,(H-,19,20,23,24)/p+1.
What are the key properties of 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide has a molecular weight of 326.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 162515073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).