8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H23F3N4O2 — CID 56892118

IUPAC8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)c1cc(N2CCC3(CC2)CNC(C(=O)O)C3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26)
InChIKeyCAJNFIMQEDKQQX-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.65
Rot. Bonds3

About 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56892118) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56892118
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)c1cc(N2CCC3(CC2)CNC(C(=O)O)C3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26)
InChIKeyCAJNFIMQEDKQQX-UHFFFAOYSA-N
XLogP2.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US11634410, Example 17
CID 129309719
US10988463, Example 17
CID 142773183
8-(6-Cyclopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56901714
8-[5,6-Dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56911858
8-(6-Methyl-2-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915661
(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713390
(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95716613
(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95867938
2-[3-[2-(Azetidin-1-yl)-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 145344257
2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 175435456
2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 175435461
2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid
CID 175435555

Frequently Asked Questions

What is the IUPAC name of 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56892118) is 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)c1cc(N2CCC3(CC2)CNC(C(=O)O)C3)nc(C(F)(F)F)n1.
What is the InChIKey of 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CAJNFIMQEDKQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26).
What are the key properties of 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 372.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56892118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).