3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid

C20H19FN6O2 — CID 68573517

IUPAC3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid
SMILESCCC(CC(=O)O)(c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)n2cccc2n1
InChIInChI=1S/C20H19FN6O2/c1-2-20(12-17(28)29,13-5-7-14(21)8-6-13)18-24-16-4-3-11-27(16)19(25-18)23-15-9-10-22-26-15/h3-11H,2,12H2,1H3,(H,28,29)(H2,22,23,24,25,26)
InChIKeyOONKFENWKULTMR-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.51
Rot. Bonds7

About 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid

3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid (PubChem CID 68573517) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid
PubChem CID68573517
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid
SMILESCCC(CC(=O)O)(c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)n2cccc2n1
InChIInChI=1S/C20H19FN6O2/c1-2-20(12-17(28)29,13-5-7-14(21)8-6-13)18-24-16-4-3-11-27(16)19(25-18)23-15-9-10-22-26-15/h3-11H,2,12H2,1H3,(H,28,29)(H2,22,23,24,25,26)
InChIKeyOONKFENWKULTMR-UHFFFAOYSA-N
XLogP3.51
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
US10030027, Example 22A
CID 129242619
US10030027, Example 21B
CID 129242977
US10030027, Example 15B
CID 129243323
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155514359
2-[1-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197968
US10030027, Example 16B
CID 129242942
(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70777687
(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155538257
4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56875949
3-[4-[7-[(4-Fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid
CID 126473197
2-[3-[2-[4-(4-Fluorophenyl)phenyl]propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid
CID 57652243

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid (CID 68573517) is 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid is CCC(CC(=O)O)(c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)n2cccc2n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid?
The InChIKey is OONKFENWKULTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-2-20(12-17(28)29,13-5-7-14(21)8-6-13)18-24-16-4-3-11-27(16)19(25-18)23-15-9-10-22-26-15/h3-11H,2,12H2,1H3,(H,28,29)(H2,22,23,24,25,26).
What are the key properties of 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid?
3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid has a molecular weight of 394.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid is sourced from PubChem (CID 68573517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).