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

C17H18F3N5O4 — CID 171557636

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccncc1
InChIInChI=1S/C17H18F3N5O4/c18-17(19,20)12-6-22-7-13(25-12)24-10-8-29-11(15(27)14(10)26)5-23-16(28)9-1-3-21-4-2-9/h1-4,6-7,10-11,14-15,26-27H,5,8H2,(H,23,28)(H,24,25)/t10-,11+,14+,15-/m0/s1
InChIKeyWCKQGRDLSNHXKK-DRABBMOASA-N
MW413.36 g/mol
LogP0.22
Rot. Bonds5

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 171557636) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 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]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
PubChem CID171557636
Molecular FormulaC17H18F3N5O4
Molecular Weight413.36 g/mol
Exact Mass413.13
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccncc1
InChIInChI=1S/C17H18F3N5O4/c18-17(19,20)12-6-22-7-13(25-12)24-10-8-29-11(15(27)14(10)26)5-23-16(28)9-1-3-21-4-2-9/h1-4,6-7,10-11,14-15,26-27H,5,8H2,(H,23,28)(H,24,25)/t10-,11+,14+,15-/m0/s1
InChIKeyWCKQGRDLSNHXKK-DRABBMOASA-N
XLogP0.22
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]pyridine-4-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide (CID 171557636) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-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]pyridine-4-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccncc1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is WCKQGRDLSNHXKK-DRABBMOASA-N. The full InChI is InChI=1S/C17H18F3N5O4/c18-17(19,20)12-6-22-7-13(25-12)24-10-8-29-11(15(27)14(10)26)5-23-16(28)9-1-3-21-4-2-9/h1-4,6-7,10-11,14-15,26-27H,5,8H2,(H,23,28)(H,24,25)/t10-,11+,14+,15-/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]pyridine-4-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 0.22, 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]pyridine-4-carboxamide is sourced from PubChem (CID 171557636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).