1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H16FN3O2 — CID 104605837

IUPAC1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1c1ncc(F)cn1
InChIInChI=1S/C13H16FN3O2/c14-9-6-15-13(16-7-9)17-10-4-2-1-3-8(10)5-11(17)12(18)19/h6-8,10-11H,1-5H2,(H,18,19)
InChIKeyUXSNCFBWJUSVEZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.84
Rot. Bonds2

About 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 104605837) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID104605837
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1c1ncc(F)cn1
InChIInChI=1S/C13H16FN3O2/c14-9-6-15-13(16-7-9)17-10-4-2-1-3-8(10)5-11(17)12(18)19/h6-8,10-11H,1-5H2,(H,18,19)
InChIKeyUXSNCFBWJUSVEZ-UHFFFAOYSA-N
XLogP1.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 148501318
8-(5-Fluoro-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887373
(3R)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711347
(3S)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711348
(3R)-8-(5-fluoropyrimidin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713652
(3S)-8-(5-fluoropyrimidin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713653
1-(5-Fluoropyrimidin-2-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776463
4-[(5-Fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605860
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 104605966
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid
CID 104605986

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 104605837) is 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1c1ncc(F)cn1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UXSNCFBWJUSVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-9-6-15-13(16-7-9)17-10-4-2-1-3-8(10)5-11(17)12(18)19/h6-8,10-11H,1-5H2,(H,18,19).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 104605837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).