1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C16H19FN4O3 — CID 172581360

IUPAC1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(F)c(N3CCC4(CC4)C3=O)n2)CC1
InChIInChI=1S/C16H19FN4O3/c17-11-9-18-15(20-6-1-10(2-7-20)13(22)23)19-12(11)21-8-5-16(3-4-16)14(21)24/h9-10H,1-8H2,(H,22,23)
InChIKeyLHRIXYWJAWCECT-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.43
Rot. Bonds3

About 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 172581360) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID172581360
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(F)c(N3CCC4(CC4)C3=O)n2)CC1
InChIInChI=1S/C16H19FN4O3/c17-11-9-18-15(20-6-1-10(2-7-20)13(22)23)19-12(11)21-8-5-16(3-4-16)14(21)24/h9-10H,1-8H2,(H,22,23)
InChIKeyLHRIXYWJAWCECT-UHFFFAOYSA-N
XLogP1.43
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 97385434
2-(Cyclopropylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449786
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449801
2-(Cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744475
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
2-(Cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742471
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742472
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
2-(Cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744014
2-(Cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744474
1-[[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554099
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 172581360) is 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncc(F)c(N3CCC4(CC4)C3=O)n2)CC1.
What is the InChIKey of 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LHRIXYWJAWCECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c17-11-9-18-15(20-6-1-10(2-7-20)13(22)23)19-12(11)21-8-5-16(3-4-16)14(21)24/h9-10H,1-8H2,(H,22,23).
What are the key properties of 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(4-oxo-5-azaspiro[2.4]heptan-5-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 172581360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).