1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea

C23H28FN5O5 — CID 25390372

IUPAC1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1
InChIInChI=1S/C23H28FN5O5/c24-15-4-3-5-16(12-15)27-23(33)26-14-18-22(32)21(31)17(34-18)13-20(30)29-10-8-28(9-11-29)19-6-1-2-7-25-19/h1-7,12,17-18,21-22,31-32H,8-11,13-14H2,(H2,26,27,33)/t17-,18+,21-,22+/m0/s1
InChIKeyOKPVSLIGUNHREN-GKJHBJHPSA-N
MW473.51 g/mol
LogP0.57
Rot. Bonds6

About 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 25390372) has the molecular formula C23H28FN5O5 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID25390372
Molecular FormulaC23H28FN5O5
Molecular Weight473.51 g/mol
Exact Mass473.21
IUPAC Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1
InChIInChI=1S/C23H28FN5O5/c24-15-4-3-5-16(12-15)27-23(33)26-14-18-22(32)21(31)17(34-18)13-20(30)29-10-8-28(9-11-29)19-6-1-2-7-25-19/h1-7,12,17-18,21-22,31-32H,8-11,13-14H2,(H2,26,27,33)/t17-,18+,21-,22+/m0/s1
InChIKeyOKPVSLIGUNHREN-GKJHBJHPSA-N
XLogP0.57
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea (CID 25390372) is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1.
What is the InChIKey of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is OKPVSLIGUNHREN-GKJHBJHPSA-N. The full InChI is InChI=1S/C23H28FN5O5/c24-15-4-3-5-16(12-15)27-23(33)26-14-18-22(32)21(31)17(34-18)13-20(30)29-10-8-28(9-11-29)19-6-1-2-7-25-19/h1-7,12,17-18,21-22,31-32H,8-11,13-14H2,(H2,26,27,33)/t17-,18+,21-,22+/m0/s1.
What are the key properties of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 473.51 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 25390372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).