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

C23H28FN5O5 — CID 74451379

IUPAC1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC1OC(CC(=O)N2CCN(c3ccccn3)CC2)C(O)C1O)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)
InChIKeyOKPVSLIGUNHREN-UHFFFAOYSA-N
MW473.51 g/mol
LogP0.57
Rot. Bonds6

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

1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 74451379) has the molecular formula C23H28FN5O5 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-[[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-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID74451379
Molecular FormulaC23H28FN5O5
Molecular Weight473.51 g/mol
Exact Mass473.21
IUPAC Name1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC1OC(CC(=O)N2CCN(c3ccccn3)CC2)C(O)C1O)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)
InChIKeyOKPVSLIGUNHREN-UHFFFAOYSA-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

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Related Compounds

1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40780658
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 28962064
1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
CID 75131587
N-[2-(dimethylamino)ethyl]-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390402
N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 50777405
N-(3-chlorophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
CID 53005028
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333134
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333135
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180

Frequently Asked Questions

What is the IUPAC name of 1-[[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-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea (CID 74451379) is 1-[[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-[[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-[[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(NCC1OC(CC(=O)N2CCN(c3ccccn3)CC2)C(O)C1O)Nc1cccc(F)c1.
What is the InChIKey of 1-[[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-UHFFFAOYSA-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).
What are the key properties of 1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[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-[[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 74451379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).