(1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C19H25F3N4O4 — CID 171558841

About (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171558841) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 171558841
• Molecular Formula: C19H25F3N4O4
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.18
• IUPAC Name: (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1C[C@@H]2CC[C@H]1C2
• InChI: InChI=1S/C19H25F3N4O4/c20-19(21,22)14-6-23-7-15(26-14)25-12-8-30-13(17(28)16(12)27)5-24-18(29)11-4-9-1-2-10(11)3-9/h6-7,9-13,16-17,27-28H,1-5,8H2,(H,24,29)(H,25,26)/t9-,10+,11?,12+,13-,16-,17+/m1/s1
• InChIKey: BQMCEPMVSKBMDY-VQHDAHKESA-N
• XLogP: 0.95
• TPSA: 116.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171558841) is (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1C[C@@H]2CC[C@H]1C2.

What is the InChIKey of (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is BQMCEPMVSKBMDY-VQHDAHKESA-N. The full InChI is InChI=1S/C19H25F3N4O4/c20-19(21,22)14-6-23-7-15(26-14)25-12-8-30-13(17(28)16(12)27)5-24-18(29)11-4-9-1-2-10(11)3-9/h6-7,9-13,16-17,27-28H,1-5,8H2,(H,24,29)(H,25,26)/t9-,10+,11?,12+,13-,16-,17+/m1/s1.

What are the key properties of (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

(1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171558841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).