N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide

C21H23F2N3O4 — CID 54644263

IUPACN-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1
InChIInChI=1S/C21H23F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-3,6-9,16-17,19,27H,4-5,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19-/m0/s1
InChIKeyUOKGWLNXBAUDST-SCTDSRPQSA-N
MW419.43 g/mol
LogP1.70
Rot. Bonds7

About N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide

N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide (PubChem CID 54644263) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
PubChem CID54644263
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC NameN-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1
InChIInChI=1S/C21H23F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-3,6-9,16-17,19,27H,4-5,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19-/m0/s1
InChIKeyUOKGWLNXBAUDST-SCTDSRPQSA-N
XLogP1.70
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641179
N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640884
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
N-[(2S,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54643298
N-[(2S,3S,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639841
N-[(2R,3R,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639842
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54642650
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645066
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645063

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide (CID 54644263) is N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide is O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccn2)[C@H](CO)O1)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide?
The InChIKey is UOKGWLNXBAUDST-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-3,6-9,16-17,19,27H,4-5,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide?
N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54644263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).