2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C20H14F3N3O6 — CID 121246837

IUPAC2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(C(F)(F)F)nc1)CO3
InChIInChI=1S/C20H14F3N3O6/c21-20(22,23)13-5-4-9(6-24-13)11-8-32-12-3-1-2-10-16(12)26(11)19(31)15(17(10)29)18(30)25-7-14(27)28/h1-6,11,29H,7-8H2,(H,25,30)(H,27,28)
InChIKeyHCEPLKRFRYQEBZ-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.92
Rot. Bonds4

About 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 121246837) has the molecular formula C20H14F3N3O6 and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID121246837
Molecular FormulaC20H14F3N3O6
Molecular Weight449.34 g/mol
Exact Mass449.08
IUPAC Name2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(C(F)(F)F)nc1)CO3
InChIInChI=1S/C20H14F3N3O6/c21-20(22,23)13-5-4-9(6-24-13)11-8-32-12-3-1-2-10-16(12)26(11)19(31)15(17(10)29)18(30)25-7-14(27)28/h1-6,11,29H,7-8H2,(H,25,30)(H,27,28)
InChIKeyHCEPLKRFRYQEBZ-UHFFFAOYSA-N
XLogP1.92
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid with MolForge

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 126492033
2-[[4-Hydroxy-6-oxo-1-[[5-[4-(trifluoromethyl)phenoxy]pyridin-2-yl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73051120
2-[[4-Hydroxy-6-oxo-1-[[4-[6-(trifluoromethyl)pyridin-3-yl]oxyphenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73051745
2-[[4-Hydroxy-6-oxo-1-[[6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053304
N-(7-methoxy-5H-chromeno[2,3-c]pyridin-5-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464295
N-(7-methyl-10H-chromeno[3,2-b]pyridin-10-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464470
N-(7-hydroxy-5H-chromeno[2,3-c]pyridin-5-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464290
3-(4-Fluorobenzyl)-10-hydroxy-N-(2-hydroxyethyl)-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748839
N-(7-hydroxy-5H-chromeno[2,3-c]pyridin-5-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904070
3-amino-N-[2-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 14769944
(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
CID 25103723
2-[[4-Hydroxy-1-methyl-2-oxo-6-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridine-3-carbonyl]amino]acetic acid
CID 57671505

Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 121246837) is 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(C(F)(F)F)nc1)CO3.
What is the InChIKey of 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is HCEPLKRFRYQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O6/c21-20(22,23)13-5-4-9(6-24-13)11-8-32-12-3-1-2-10-16(12)26(11)19(31)15(17(10)29)18(30)25-7-14(27)28/h1-6,11,29H,7-8H2,(H,25,30)(H,27,28).
What are the key properties of 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 449.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 121246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).