N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide

C16H17F3N6O4 — CID 171557932

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide (PubChem CID 171557932) has the molecular formula C16H17F3N6O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide
• PubChem CID: 171557932
• Molecular Formula: C16H17F3N6O4
• Molecular Weight: 414.34 g/mol
• Exact Mass: 414.13
• IUPAC Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide
• SMILES: O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccnnc1
• InChI: InChI=1S/C16H17F3N6O4/c17-16(18,19)11-5-20-6-12(25-11)24-9-7-29-10(14(27)13(9)26)4-21-15(28)8-1-2-22-23-3-8/h1-3,5-6,9-10,13-14,26-27H,4,7H2,(H,21,28)(H,24,25)/t9-,10+,13+,14-/m0/s1
• InChIKey: GRIZIZHNTFEMMP-PJQZNRQZSA-N
• XLogP: -0.38
• TPSA: 142.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.34
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide?

The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide (CID 171557932) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide.

What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide?

The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccnnc1.

What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide?

The InChIKey is GRIZIZHNTFEMMP-PJQZNRQZSA-N. The full InChI is InChI=1S/C16H17F3N6O4/c17-16(18,19)11-5-20-6-12(25-11)24-9-7-29-10(14(27)13(9)26)4-21-15(28)8-1-2-22-23-3-8/h1-3,5-6,9-10,13-14,26-27H,4,7H2,(H,21,28)(H,24,25)/t9-,10+,13+,14-/m0/s1.

What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide?

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide has a molecular weight of 414.34 g/mol, XLogP of -0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 171557932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).