6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid

C16H16F3N5O6 — CID 171558624

IUPAC6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H16F3N5O6/c17-16(18,19)10-3-4-20-15(22-10)21-8-5-29-9(13(26)12(8)25)6-30-11-2-1-7(14(27)28)23-24-11/h1-4,8-9,12-13,25-26H,5-6H2,(H,27,28)(H,20,21,22)/t8-,9+,12+,13-/m0/s1
InChIKeyRHFPZZKNVLWNPA-ZFWZSOMGSA-N
MW431.33 g/mol
LogP-0.04
Rot. Bonds6

About 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid

6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 171558624) has the molecular formula C16H16F3N5O6 and a molecular weight of 431.33 g/mol. Its IUPAC name is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
PubChem CID171558624
Molecular FormulaC16H16F3N5O6
Molecular Weight431.33 g/mol
Exact Mass431.11
IUPAC Name6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H16F3N5O6/c17-16(18,19)10-3-4-20-15(22-10)21-8-5-29-9(13(26)12(8)25)6-30-11-2-1-7(14(27)28)23-24-11/h1-4,8-9,12-13,25-26H,5-6H2,(H,27,28)(H,20,21,22)/t8-,9+,12+,13-/m0/s1
InChIKeyRHFPZZKNVLWNPA-ZFWZSOMGSA-N
XLogP-0.04
TPSA159.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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
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)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558845
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176306750
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176306967

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid (CID 171558624) is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid is O=C(O)c1ccc(OC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The InChIKey is RHFPZZKNVLWNPA-ZFWZSOMGSA-N. The full InChI is InChI=1S/C16H16F3N5O6/c17-16(18,19)10-3-4-20-15(22-10)21-8-5-29-9(13(26)12(8)25)6-30-11-2-1-7(14(27)28)23-24-11/h1-4,8-9,12-13,25-26H,5-6H2,(H,27,28)(H,20,21,22)/t8-,9+,12+,13-/m0/s1.
What are the key properties of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 431.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171558624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).