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

C21H22F3N5O3+2 — CID 58023819

IUPAC3-(4-hydroxypiperidine-1-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)N2CCC(O)CC2)[n+]2ccccc12
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)17(14-5-1-3-9-25-14)27-19(31)16-15-6-2-4-10-29(15)18(26-16)20(32)28-11-7-13(30)8-12-28/h1-6,9-10,13,17,30H,7-8,11-12H2,(H,27,31)/p+2
InChIKeyZWAOZNMVLZUWQI-UHFFFAOYSA-P
MW449.43 g/mol
LogP1.20
Rot. Bonds4

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

3-(4-hydroxypiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023819) has the molecular formula C21H22F3N5O3+2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023819
Molecular FormulaC21H22F3N5O3+2
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name3-(4-hydroxypiperidine-1-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)N2CCC(O)CC2)[n+]2ccccc12
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)17(14-5-1-3-9-25-14)27-19(31)16-15-6-2-4-10-29(15)18(26-16)20(32)28-11-7-13(30)8-12-28/h1-6,9-10,13,17,30H,7-8,11-12H2,(H,27,31)/p+2
InChIKeyZWAOZNMVLZUWQI-UHFFFAOYSA-P
XLogP1.20
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
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-[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-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039507
N-[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127039508
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
N-[[1-(3-methoxypropyl)piperidin-4-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127041479
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127041480
N-[[4-fluoro-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 127041779

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023819) is 3-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-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)N2CCC(O)CC2)[n+]2ccccc12.
What is the InChIKey of 3-(4-hydroxypiperidine-1-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 ZWAOZNMVLZUWQI-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)17(14-5-1-3-9-25-14)27-19(31)16-15-6-2-4-10-29(15)18(26-16)20(32)28-11-7-13(30)8-12-28/h1-6,9-10,13,17,30H,7-8,11-12H2,(H,27,31)/p+2.
What are the key properties of 3-(4-hydroxypiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-(4-hydroxypiperidine-1-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 449.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidine-1-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 58023819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).