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

C20H19F3N4O5 — CID 167221950

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2occc2c1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)15-7-24-8-16(27-15)26-12-9-32-14(18(29)17(12)28)6-25-19(30)11-1-2-13-10(5-11)3-4-31-13/h1-5,7-8,12,14,17-18,28-29H,6,9H2,(H,25,30)(H,26,27)/t12-,14+,17+,18-/m0/s1
InChIKeyCJFCQPNNMIQHMF-GGBBIFEXSA-N
MW452.39 g/mol
LogP1.57
Rot. Bonds5

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide (PubChem CID 167221950) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 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]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide
PubChem CID167221950
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2occc2c1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)15-7-24-8-16(27-15)26-12-9-32-14(18(29)17(12)28)6-25-19(30)11-1-2-13-10(5-11)3-4-31-13/h1-5,7-8,12,14,17-18,28-29H,6,9H2,(H,25,30)(H,26,27)/t12-,14+,17+,18-/m0/s1
InChIKeyCJFCQPNNMIQHMF-GGBBIFEXSA-N
XLogP1.57
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-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]-1-benzofuran-5-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide (CID 167221950) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-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]-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2occc2c1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide?
The InChIKey is CJFCQPNNMIQHMF-GGBBIFEXSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c21-20(22,23)15-7-24-8-16(27-15)26-12-9-32-14(18(29)17(12)28)6-25-19(30)11-1-2-13-10(5-11)3-4-31-13/h1-5,7-8,12,14,17-18,28-29H,6,9H2,(H,25,30)(H,26,27)/t12-,14+,17+,18-/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]-1-benzofuran-5-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 167221950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).