6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid

C18H15F3N4O7 — CID 177015513

IUPAC6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)C(=O)[C@H]3O)nn1
InChIInChI=1S/C18H15F3N4O7/c19-18(20,21)9-2-1-3-10(22-9)23-12-13(26)14(27)17(7-31-16(12)32-17)6-30-11-5-4-8(15(28)29)24-25-11/h1-5,12,14,16,27H,6-7H2,(H,22,23)(H,28,29)/t12-,14-,16+,17+/m1/s1
InChIKeySFAKTYHGLTUVBO-IRWJRLHMSA-N
MW456.33 g/mol
LogP0.50
Rot. Bonds6

About 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid

6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 177015513) has the molecular formula C18H15F3N4O7 and a molecular weight of 456.33 g/mol. Its IUPAC name is 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
PubChem CID177015513
Molecular FormulaC18H15F3N4O7
Molecular Weight456.33 g/mol
Exact Mass456.09
IUPAC Name6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)C(=O)[C@H]3O)nn1
InChIInChI=1S/C18H15F3N4O7/c19-18(20,21)9-2-1-3-10(22-9)23-12-13(26)14(27)17(7-31-16(12)32-17)6-30-11-5-4-8(15(28)29)24-25-11/h1-5,12,14,16,27H,6-7H2,(H,22,23)(H,28,29)/t12-,14-,16+,17+/m1/s1
InChIKeySFAKTYHGLTUVBO-IRWJRLHMSA-N
XLogP0.50
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556739
6-[[(2R,3R,4R,5S)-4-[1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]-3-hydroxypropoxy]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558075
(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558331
6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558368
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558440
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176306967
6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
CID 176307097

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid (CID 177015513) is 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid is O=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)C(=O)[C@H]3O)nn1.
What is the InChIKey of 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
The InChIKey is SFAKTYHGLTUVBO-IRWJRLHMSA-N. The full InChI is InChI=1S/C18H15F3N4O7/c19-18(20,21)9-2-1-3-10(22-9)23-12-13(26)14(27)17(7-31-16(12)32-17)6-30-11-5-4-8(15(28)29)24-25-11/h1-5,12,14,16,27H,6-7H2,(H,22,23)(H,28,29)/t12-,14-,16+,17+/m1/s1.
What are the key properties of 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 456.33 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 177015513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).