3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C21H20F3N5O3+2 — CID 58024068

IUPAC3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(C(=O)N2C[C@H]3C[C@@H]2CO3)[n+]2ccccc12
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)17(14-5-1-3-7-25-14)27-19(30)16-15-6-2-4-8-28(15)18(26-16)20(31)29-10-13-9-12(29)11-32-13/h1-8,12-13,17H,9-11H2,(H,27,30)/p+2/t12-,13-,17?/m1/s1
InChIKeyDYBLRKPWIOBOIY-NURAXWSTSA-P
MW447.42 g/mol
LogP1.21
Rot. Bonds4

About 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58024068) has the molecular formula C21H20F3N5O3+2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58024068
Molecular FormulaC21H20F3N5O3+2
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(C(=O)N2C[C@H]3C[C@@H]2CO3)[n+]2ccccc12
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)17(14-5-1-3-7-25-14)27-19(30)16-15-6-2-4-8-28(15)18(26-16)20(31)29-10-13-9-12(29)11-32-13/h1-8,12-13,17H,9-11H2,(H,27,30)/p+2/t12-,13-,17?/m1/s1
InChIKeyDYBLRKPWIOBOIY-NURAXWSTSA-P
XLogP1.21
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58024068) is 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(C(=O)N2C[C@H]3C[C@@H]2CO3)[n+]2ccccc12.
What is the InChIKey of 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is DYBLRKPWIOBOIY-NURAXWSTSA-P. The full InChI is InChI=1S/C21H18F3N5O3/c22-21(23,24)17(14-5-1-3-7-25-14)27-19(30)16-15-6-2-4-8-28(15)18(26-16)20(31)29-10-13-9-12(29)11-32-13/h1-8,12-13,17H,9-11H2,(H,27,30)/p+2/t12-,13-,17?/m1/s1.
What are the key properties of 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58024068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).