2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C20H23FN4O5 — CID 26744674

IUPAC2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1cccnc1
InChIInChI=1S/C20H23FN4O5/c21-13-4-1-5-14(7-13)25-20(29)24-11-16-19(28)18(27)15(30-16)8-17(26)23-10-12-3-2-6-22-9-12/h1-7,9,15-16,18-19,27-28H,8,10-11H2,(H,23,26)(H2,24,25,29)/t15-,16+,18-,19+/m0/s1
InChIKeyQPTNEGYVXMLTOT-OGWHTMIXSA-N
MW418.43 g/mol
LogP0.54
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 26744674) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID26744674
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1cccnc1
InChIInChI=1S/C20H23FN4O5/c21-13-4-1-5-14(7-13)25-20(29)24-11-16-19(28)18(27)15(30-16)8-17(26)23-10-12-3-2-6-22-9-12/h1-7,9,15-16,18-19,27-28H,8,10-11H2,(H,23,26)(H2,24,25,29)/t15-,16+,18-,19+/m0/s1
InChIKeyQPTNEGYVXMLTOT-OGWHTMIXSA-N
XLogP0.54
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 26744674) is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1cccnc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QPTNEGYVXMLTOT-OGWHTMIXSA-N. The full InChI is InChI=1S/C20H23FN4O5/c21-13-4-1-5-14(7-13)25-20(29)24-11-16-19(28)18(27)15(30-16)8-17(26)23-10-12-3-2-6-22-9-12/h1-7,9,15-16,18-19,27-28H,8,10-11H2,(H,23,26)(H2,24,25,29)/t15-,16+,18-,19+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 418.43 g/mol, XLogP of 0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 26744674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).