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

C19H23F3N4O4 — CID 177015803

IUPACN-[[(2R,4R,5S)-4-hydroxy-3-oxo-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)C1=O)C1CC2CCC1C2
InChIInChI=1S/C19H23F3N4O4/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/h6-7,9-13,16,27H,1-5,8H2,(H,24,29)(H,25,26)/t9?,10?,11?,12-,13+,16+/m0/s1
InChIKeyFRLVGOFITUIQKS-IAHHTIAQSA-N
MW428.41 g/mol
LogP1.16
Rot. Bonds5

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

N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 177015803) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID177015803
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC NameN-[[(2R,4R,5S)-4-hydroxy-3-oxo-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)C1=O)C1CC2CCC1C2
InChIInChI=1S/C19H23F3N4O4/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/h6-7,9-13,16,27H,1-5,8H2,(H,24,29)(H,25,26)/t9?,10?,11?,12-,13+,16+/m0/s1
InChIKeyFRLVGOFITUIQKS-IAHHTIAQSA-N
XLogP1.16
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid
CID 171558121
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221952
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 171558178
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 171558442
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556914
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376830

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 177015803) is N-[[(2R,4R,5S)-4-hydroxy-3-oxo-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,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[[(2R,4R,5S)-4-hydroxy-3-oxo-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)C1=O)C1CC2CCC1C2.
What is the InChIKey of N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FRLVGOFITUIQKS-IAHHTIAQSA-N. The full InChI is InChI=1S/C19H23F3N4O4/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/h6-7,9-13,16,27H,1-5,8H2,(H,24,29)(H,25,26)/t9?,10?,11?,12-,13+,16+/m0/s1.
What are the key properties of N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 177015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).