1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid

C16H16F2N4O2 — CID 156825839

IUPAC1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(F)F)cn1
InChIInChI=1S/C16H16F2N4O2/c17-14(18)13-10(5-21-6-11(15(23)24)19-9-21)1-2-12(20-13)22-7-16(8-22)3-4-16/h1-2,6,9,14H,3-5,7-8H2,(H,23,24)
InChIKeyUOILKJGTHZICOD-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.56
Rot. Bonds5

About 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid

1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid (PubChem CID 156825839) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid
PubChem CID156825839
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(F)F)cn1
InChIInChI=1S/C16H16F2N4O2/c17-14(18)13-10(5-21-6-11(15(23)24)19-9-21)1-2-12(20-13)22-7-16(8-22)3-4-16/h1-2,6,9,14H,3-5,7-8H2,(H,23,24)
InChIKeyUOILKJGTHZICOD-UHFFFAOYSA-N
XLogP2.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid (CID 156825839) is 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(F)F)cn1.
What is the InChIKey of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is UOILKJGTHZICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-14(18)13-10(5-21-6-11(15(23)24)19-9-21)1-2-12(20-13)22-7-16(8-22)3-4-16/h1-2,6,9,14H,3-5,7-8H2,(H,23,24).
What are the key properties of 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 156825839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).