1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide

C21H24F2N5O+ — CID 58023821

IUPAC1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
SMILESCc1cc(C)nc(NC(=O)c2nc(C[NH+]3CCC(F)(F)CC3)c3ccccn23)c1
InChIInChI=1S/C21H23F2N5O/c1-14-11-15(2)24-18(12-14)26-20(29)19-25-16(17-5-3-4-8-28(17)19)13-27-9-6-21(22,23)7-10-27/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,24,26,29)/p+1
InChIKeyULEIZDRNRDIMGA-UHFFFAOYSA-O
MW400.45 g/mol
LogP2.41
Rot. Bonds4

About 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide

1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide (PubChem CID 58023821) has the molecular formula C21H24F2N5O+ and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
PubChem CID58023821
Molecular FormulaC21H24F2N5O+
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
SMILESCc1cc(C)nc(NC(=O)c2nc(C[NH+]3CCC(F)(F)CC3)c3ccccn23)c1
InChIInChI=1S/C21H23F2N5O/c1-14-11-15(2)24-18(12-14)26-20(29)19-25-16(17-5-3-4-8-28(17)19)13-27-9-6-21(22,23)7-10-27/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,24,26,29)/p+1
InChIKeyULEIZDRNRDIMGA-UHFFFAOYSA-O
XLogP2.41
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide (CID 58023821) is 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide is Cc1cc(C)nc(NC(=O)c2nc(C[NH+]3CCC(F)(F)CC3)c3ccccn23)c1.
What is the InChIKey of 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide?
The InChIKey is ULEIZDRNRDIMGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F2N5O/c1-14-11-15(2)24-18(12-14)26-20(29)19-25-16(17-5-3-4-8-28(17)19)13-27-9-6-21(22,23)7-10-27/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,24,26,29)/p+1.
What are the key properties of 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide?
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 58023821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).