3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C20H22F3N5O2+2 — CID 58023413

IUPAC3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)c1[nH]c(C[NH+]2CCC(O)C2)[n+]2ccccc12
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)18(14-5-1-3-8-24-14)26-19(30)17-15-6-2-4-9-28(15)16(25-17)12-27-10-7-13(29)11-27/h1-6,8-9,13,18,29H,7,10-12H2,(H,26,30)/p+2
InChIKeyTWKWBMWWFVPXOI-UHFFFAOYSA-P
MW421.42 g/mol
LogP0.33
Rot. Bonds5

About 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023413) has the molecular formula C20H22F3N5O2+2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023413
Molecular FormulaC20H22F3N5O2+2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)c1[nH]c(C[NH+]2CCC(O)C2)[n+]2ccccc12
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)18(14-5-1-3-8-24-14)26-19(30)17-15-6-2-4-9-28(15)16(25-17)12-27-10-7-13(29)11-27/h1-6,8-9,13,18,29H,7,10-12H2,(H,26,30)/p+2
InChIKeyTWKWBMWWFVPXOI-UHFFFAOYSA-P
XLogP0.33
TPSA86.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-morpholino-N-(2,2,2-trifluoro-1-(pyridin-2-yl)ethyl)imidazo[1,5-a]pyridine-1-carboxamide
CID 54581168
3-((4,4-difluoropiperidin-1-yl)methyl)-N-((1-(hydroxymethyl)cyclopentyl)methyl)imidazo[1,5-a]pyridine-1-carboxamide
CID 54585088
N-[[(1R,5S)-3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127037818
N-[[(1R,5S)-3-(3-methoxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127037820
N-[[(1S,5R)-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127037821
N-[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127038354
N-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127038726
N-[[4-hydroxy-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039168
N-[[(1S,5R)-3-(2-fluoro-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039374
N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039507
N-[1-(2-fluoroethyl)piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039509
N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039510

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023413) is 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC(c1ccccn1)C(F)(F)F)c1[nH]c(C[NH+]2CCC(O)C2)[n+]2ccccc12.
What is the InChIKey of 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is TWKWBMWWFVPXOI-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)18(14-5-1-3-8-24-14)26-19(30)17-15-6-2-4-9-28(15)16(25-17)12-27-10-7-13(29)11-27/h1-6,8-9,13,18,29H,7,10-12H2,(H,26,30)/p+2.
What are the key properties of 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).