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 167221958

IUPACN-[[(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
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC2CCC1C2
InChIInChI=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-/m0/s1
InChIKeyBQMCEPMVSKBMDY-ZOASTVGOSA-N
MW430.43 g/mol
LogP0.95
Rot. Bonds5

About 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

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 167221958) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 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]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[(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 CID167221958
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC NameN-[[(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
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC2CCC1C2
InChIInChI=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-/m0/s1
InChIKeyBQMCEPMVSKBMDY-ZOASTVGOSA-N
XLogP0.95
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 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 167221958) is 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 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 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)C1CC2CCC1C2.
What is the InChIKey of 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-ZOASTVGOSA-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-/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]bicyclo[2.2.1]heptane-2-carboxamide?
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 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 167221958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).