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

C16H17F3N6O4 — CID 171556865

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cncnc1
InChIInChI=1S/C16H17F3N6O4/c17-16(18,19)11-4-20-5-12(25-11)24-9-6-29-10(14(27)13(9)26)3-23-15(28)8-1-21-7-22-2-8/h1-2,4-5,7,9-10,13-14,26-27H,3,6H2,(H,23,28)(H,24,25)/t9-,10+,13+,14-/m0/s1
InChIKeyPJXPFPVXHHMFRU-PJQZNRQZSA-N
MW414.34 g/mol
LogP-0.38
Rot. Bonds5

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 171556865) has the molecular formula C16H17F3N6O4 and a molecular weight of 414.34 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]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
PubChem CID171556865
Molecular FormulaC16H17F3N6O4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cncnc1
InChIInChI=1S/C16H17F3N6O4/c17-16(18,19)11-4-20-5-12(25-11)24-9-6-29-10(14(27)13(9)26)3-23-15(28)8-1-21-7-22-2-8/h1-2,4-5,7,9-10,13-14,26-27H,3,6H2,(H,23,28)(H,24,25)/t9-,10+,13+,14-/m0/s1
InChIKeyPJXPFPVXHHMFRU-PJQZNRQZSA-N
XLogP-0.38
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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]pyrimidine-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]pyrimidine-5-carboxamide (CID 171556865) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-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]pyrimidine-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]pyrimidine-5-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cncnc1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is PJXPFPVXHHMFRU-PJQZNRQZSA-N. The full InChI is InChI=1S/C16H17F3N6O4/c17-16(18,19)11-4-20-5-12(25-11)24-9-6-29-10(14(27)13(9)26)3-23-15(28)8-1-21-7-22-2-8/h1-2,4-5,7,9-10,13-14,26-27H,3,6H2,(H,23,28)(H,24,25)/t9-,10+,13+,14-/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]pyrimidine-5-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 414.34 g/mol, XLogP of -0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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]pyrimidine-5-carboxamide is sourced from PubChem (CID 171556865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).