N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide

C22H22FN3O4 — CID 75536246

IUPACN-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccncc1
InChIInChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20-12-17(26-30-20)11-18-5-6-19(27)21(29-18)13-25-22(28)15-7-9-24-10-8-15/h1-4,7-10,12,18-19,21,27H,5-6,11,13H2,(H,25,28)/t18-,19-,21+/m0/s1
InChIKeyUFXLCBRFDRGTBF-IRFCIJBXSA-N
MW411.43 g/mol
LogP2.76
Rot. Bonds6

About N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide

N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 75536246) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide
PubChem CID75536246
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccncc1
InChIInChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20-12-17(26-30-20)11-18-5-6-19(27)21(29-18)13-25-22(28)15-7-9-24-10-8-15/h1-4,7-10,12,18-19,21,27H,5-6,11,13H2,(H,25,28)/t18-,19-,21+/m0/s1
InChIKeyUFXLCBRFDRGTBF-IRFCIJBXSA-N
XLogP2.76
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydroxypropyl)-6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]pyridine-3-carboxamide
CID 57520372
US11306078, Example 4.013
CID 141677924
US11306078, Example 2.054
CID 164607326
2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide
CID 75367037
2-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
CID 75366942
4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
CID 75366943
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2-methoxyacetamide
CID 75536242
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide
CID 75536243
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol
CID 75536259
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-4-ylmethylamino)methyl]oxan-3-ol
CID 75536261
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(4-methylphenyl)methylamino]methyl]oxan-3-ol
CID 75536265
2-[(3R,4S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 26742933

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide (CID 75536246) is N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide is O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccncc1.
What is the InChIKey of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is UFXLCBRFDRGTBF-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20-12-17(26-30-20)11-18-5-6-19(27)21(29-18)13-25-22(28)15-7-9-24-10-8-15/h1-4,7-10,12,18-19,21,27H,5-6,11,13H2,(H,25,28)/t18-,19-,21+/m0/s1.
What are the key properties of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide?
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 75536246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).