3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide

C20H17F3N5O+ — CID 123779769

IUPAC3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)C1=C2C=CC=CN2C(c2ccc[nH+]c2)N1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-6-8-25-15(10-14)12-26-19(29)17-16-5-1-2-9-28(16)18(27-17)13-4-3-7-24-11-13/h1-11,18,27H,12H2,(H,26,29)/p+1
InChIKeyXSXBSPPRGCRHSF-UHFFFAOYSA-O
MW400.38 g/mol
LogP2.43
Rot. Bonds4

About 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide

3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide (PubChem CID 123779769) has the molecular formula C20H17F3N5O+ and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide.

Molecular Properties

Compound Name3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide
PubChem CID123779769
Molecular FormulaC20H17F3N5O+
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)C1=C2C=CC=CN2C(c2ccc[nH+]c2)N1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-6-8-25-15(10-14)12-26-19(29)17-16-5-1-2-9-28(16)18(27-17)13-4-3-7-24-11-13/h1-11,18,27H,12H2,(H,26,29)/p+1
InChIKeyXSXBSPPRGCRHSF-UHFFFAOYSA-O
XLogP2.43
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide?
The IUPAC name of 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide (CID 123779769) is 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide.
What is the SMILES notation for 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide?
The canonical SMILES for 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)C1=C2C=CC=CN2C(c2ccc[nH+]c2)N1.
What is the InChIKey of 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide?
The InChIKey is XSXBSPPRGCRHSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)14-6-8-25-15(10-14)12-26-19(29)17-16-5-1-2-9-28(16)18(27-17)13-4-3-7-24-11-13/h1-11,18,27H,12H2,(H,26,29)/p+1.
What are the key properties of 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide?
3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-3-yl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide is sourced from PubChem (CID 123779769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).