N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide

C15H18F4N4O4 — CID 171400030

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 171400030) has the molecular formula C15H18F4N4O4 and a molecular weight of 394.33 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]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 171400030
• Molecular Formula: C15H18F4N4O4
• Molecular Weight: 394.33 g/mol
• Exact Mass: 394.13
• IUPAC Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
• SMILES: O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC1F
• InChI: InChI=1S/C15H18F4N4O4/c16-7-1-6(7)14(26)21-2-9-13(25)12(24)8(5-27-9)22-11-4-20-3-10(23-11)15(17,18)19/h3-4,6-9,12-13,24-25H,1-2,5H2,(H,21,26)(H,22,23)/t6?,7?,8-,9+,12+,13-/m0/s1
• InChIKey: RXLOMXGTTKJJGU-LXATWMGESA-N
• XLogP: -0.13
• TPSA: 116.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.33
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide (CID 171400030) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-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]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC1F.

What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is RXLOMXGTTKJJGU-LXATWMGESA-N. The full InChI is InChI=1S/C15H18F4N4O4/c16-7-1-6(7)14(26)21-2-9-13(25)12(24)8(5-27-9)22-11-4-20-3-10(23-11)15(17,18)19/h3-4,6-9,12-13,24-25H,1-2,5H2,(H,21,26)(H,22,23)/t6?,7?,8-,9+,12+,13-/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]-2-fluorocyclopropane-1-carboxamide?

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 394.33 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).