8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid

C15H22F2N4O3 — CID 88924133

IUPAC8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCc1cn[nH]c1C1CN(CC(F)F)CC2(CCN(C(=O)O)CO2)C1
InChIInChI=1S/C15H22F2N4O3/c1-10-5-18-19-13(10)11-4-15(8-20(6-11)7-12(16)17)2-3-21(9-24-15)14(22)23/h5,11-12H,2-4,6-9H2,1H3,(H,18,19)(H,22,23)
InChIKeyXKFYLBGAVHFWEX-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.87
Rot. Bonds3

About 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid

8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 88924133) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID88924133
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Name8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCc1cn[nH]c1C1CN(CC(F)F)CC2(CCN(C(=O)O)CO2)C1
InChIInChI=1S/C15H22F2N4O3/c1-10-5-18-19-13(10)11-4-15(8-20(6-11)7-12(16)17)2-3-21(9-24-15)14(22)23/h5,11-12H,2-4,6-9H2,1H3,(H,18,19)(H,22,23)
InChIKeyXKFYLBGAVHFWEX-UHFFFAOYSA-N
XLogP1.87
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid (CID 88924133) is 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid is Cc1cn[nH]c1C1CN(CC(F)F)CC2(CCN(C(=O)O)CO2)C1.
What is the InChIKey of 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is XKFYLBGAVHFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c1-10-5-18-19-13(10)11-4-15(8-20(6-11)7-12(16)17)2-3-21(9-24-15)14(22)23/h5,11-12H,2-4,6-9H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid?
8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethyl)-10-(4-methyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 88924133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).