(3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

C26H30FN3O6 — CID 11996370

IUPAC(3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H30FN3O6/c1-16(2)23-24(25(35)28-14-17-6-4-3-5-7-17)29-30(19-10-8-18(27)9-11-19)26(23)36-15-21(32)12-20(31)13-22(33)34/h3-11,16,20-21,31-32H,12-15H2,1-2H3,(H,28,35)(H,33,34)/t20-,21+/m1/s1
InChIKeyGJYSGJITZCUKRD-RTWAWAEBSA-N
MW499.54 g/mol
LogP3.03
Rot. Bonds12

About (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996370) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11996370
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name(3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H30FN3O6/c1-16(2)23-24(25(35)28-14-17-6-4-3-5-7-17)29-30(19-10-8-18(27)9-11-19)26(23)36-15-21(32)12-20(31)13-22(33)34/h3-11,16,20-21,31-32H,12-15H2,1-2H3,(H,28,35)(H,33,34)/t20-,21+/m1/s1
InChIKeyGJYSGJITZCUKRD-RTWAWAEBSA-N
XLogP3.03
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996993
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 23648003
(3R,5S)-6-{[1-(4-fluorophenyl)-3-[methyl({[3-(trifluoromethyl)phenyl]methyl})carbamoyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11995664
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{methyl[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11995665
(3R,5S)-6-[(3-{[(3,5-dimethoxyphenyl)methyl](methyl)carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11995666
(3R,5S)-6-[(3-{[(3-ethoxyphenyl)methyl](methyl)carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11995667
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996369
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(4-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996371
(3R,5S)-6-[(3-{[(3-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996372
(3R,5S)-6-[(3-{[(4-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996374
(3R,5S)-6-{[1-(4-fluorophenyl)-3-({[3-(methoxymethyl)phenyl]methyl}carbamoyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996524
(3R,5S)-6-{[1-(4-fluorophenyl)-3-[(2-phenylethyl)carbamoyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996683

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996370) is (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is GJYSGJITZCUKRD-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-16(2)23-24(25(35)28-14-17-6-4-3-5-7-17)29-30(19-10-8-18(27)9-11-19)26(23)36-15-21(32)12-20(31)13-22(33)34/h3-11,16,20-21,31-32H,12-15H2,1-2H3,(H,28,35)(H,33,34)/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 499.54 g/mol, XLogP of 3.03, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).