[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H14FN5O3 — CID 166350674

IUPAC[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ncn(-c2ncccc2F)n1)N1CCC(O)(CO)C1
InChIInChI=1S/C13H14FN5O3/c14-9-2-1-4-15-11(9)19-8-16-10(17-19)12(21)18-5-3-13(22,6-18)7-20/h1-2,4,8,20,22H,3,5-7H2
InChIKeyGMXATUMSOBEWMS-UHFFFAOYSA-N
MW307.29 g/mol
LogP-0.63
Rot. Bonds3

About [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 166350674) has the molecular formula C13H14FN5O3 and a molecular weight of 307.29 g/mol. Its IUPAC name is [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID166350674
Molecular FormulaC13H14FN5O3
Molecular Weight307.29 g/mol
Exact Mass307.11
IUPAC Name[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ncn(-c2ncccc2F)n1)N1CCC(O)(CO)C1
InChIInChI=1S/C13H14FN5O3/c14-9-2-1-4-15-11(9)19-8-16-10(17-19)12(21)18-5-3-13(22,6-18)7-20/h1-2,4,8,20,22H,3,5-7H2
InChIKeyGMXATUMSOBEWMS-UHFFFAOYSA-N
XLogP-0.63
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 126441007
3-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)pyridine
CID 146515454
[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
CID 167823472
1-(4,4-difluoropiperidin-1-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171992794
(3-fluoro-2-methoxyphenyl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56905075
bis[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 172686931
[2-[cyclohexyl(methyl)amino]-3-pyridinyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 95716026
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
[(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97492105
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
(3R)-3-[(4-fluorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid
CID 95551911

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 166350674) is [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ncn(-c2ncccc2F)n1)N1CCC(O)(CO)C1.
What is the InChIKey of [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GMXATUMSOBEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O3/c14-9-2-1-4-15-11(9)19-8-16-10(17-19)12(21)18-5-3-13(22,6-18)7-20/h1-2,4,8,20,22H,3,5-7H2.
What are the key properties of [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 307.29 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).