6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide

C21H23F2N4O3+ — CID 171666113

IUPAC6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide
SMILESCCOc1cc2[nH]c(C[C@H]3CCOC3)c[n+]2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/p+1/t13-/m1/s1
InChIKeyOJFHALJCAIWBCB-CYBMUJFWSA-O
MW417.44 g/mol
LogP3.32
Rot. Bonds7

About 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide

6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide (PubChem CID 171666113) has the molecular formula C21H23F2N4O3+ and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide
PubChem CID171666113
Molecular FormulaC21H23F2N4O3+
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide
SMILESCCOc1cc2[nH]c(C[C@H]3CCOC3)c[n+]2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/p+1/t13-/m1/s1
InChIKeyOJFHALJCAIWBCB-CYBMUJFWSA-O
XLogP3.32
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide (CID 171666113) is 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide is CCOc1cc2[nH]c(C[C@H]3CCOC3)c[n+]2cc1NC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide?
The InChIKey is OJFHALJCAIWBCB-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/p+1/t13-/m1/s1.
What are the key properties of 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide?
6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[7-ethoxy-2-[[(3S)-oxolan-3-yl]methyl]-1H-imidazo[1,2-a]pyridin-4-ium-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171666113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).