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

C30H32FN3O6 — CID 11997151

IUPAC(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccc3ccccc3c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C30H32FN3O6/c1-18(2)27-28(29(39)32-16-19-7-8-20-5-3-4-6-21(20)13-19)33-34(23-11-9-22(31)10-12-23)30(27)40-17-25(36)14-24(35)15-26(37)38/h3-13,18,24-25,35-36H,14-17H2,1-2H3,(H,32,39)(H,37,38)/t24-,25+/m1/s1
InChIKeyPFAVNZRCXCQZNK-RPBOFIJWSA-N
MW549.60 g/mol
LogP4.18
Rot. Bonds12

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11997151) has the molecular formula C30H32FN3O6 and a molecular weight of 549.60 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11997151
Molecular FormulaC30H32FN3O6
Molecular Weight549.60 g/mol
Exact Mass549.23
IUPAC Name(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccc3ccccc3c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C30H32FN3O6/c1-18(2)27-28(29(39)32-16-19-7-8-20-5-3-4-6-21(20)13-19)33-34(23-11-9-22(31)10-12-23)30(27)40-17-25(36)14-24(35)15-26(37)38/h3-13,18,24-25,35-36H,14-17H2,1-2H3,(H,32,39)(H,37,38)/t24-,25+/m1/s1
InChIKeyPFAVNZRCXCQZNK-RPBOFIJWSA-N
XLogP4.18
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11997151) is (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)NCc2ccc3ccccc3c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is PFAVNZRCXCQZNK-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H32FN3O6/c1-18(2)27-28(29(39)32-16-19-7-8-20-5-3-4-6-21(20)13-19)33-34(23-11-9-22(31)10-12-23)30(27)40-17-25(36)14-24(35)15-26(37)38/h3-13,18,24-25,35-36H,14-17H2,1-2H3,(H,32,39)(H,37,38)/t24-,25+/m1/s1.
What are the key properties of (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 549.60 g/mol, XLogP of 4.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11997151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).