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

C27H32FN3O7 — CID 11996842

IUPAC(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCOc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C27H32FN3O7/c1-16(2)24-25(26(36)29-14-17-4-10-22(37-3)11-5-17)30-31(19-8-6-18(28)7-9-19)27(24)38-15-21(33)12-20(32)13-23(34)35/h4-11,16,20-21,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1
InChIKeyIZGVKPJGRQWQJR-RTWAWAEBSA-N
MW529.57 g/mol
LogP3.04
Rot. Bonds13

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996842) has the molecular formula C27H32FN3O7 and a molecular weight of 529.57 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11996842
Molecular FormulaC27H32FN3O7
Molecular Weight529.57 g/mol
Exact Mass529.22
IUPAC Name(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCOc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C27H32FN3O7/c1-16(2)24-25(26(36)29-14-17-4-10-22(37-3)11-5-17)30-31(19-8-6-18(28)7-9-19)27(24)38-15-21(33)12-20(32)13-23(34)35/h4-11,16,20-21,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1
InChIKeyIZGVKPJGRQWQJR-RTWAWAEBSA-N
XLogP3.04
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996842) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is COc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.
What is the InChIKey of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is IZGVKPJGRQWQJR-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H32FN3O7/c1-16(2)24-25(26(36)29-14-17-4-10-22(37-3)11-5-17)30-31(19-8-6-18(28)7-9-19)27(24)38-15-21(33)12-20(32)13-23(34)35/h4-11,16,20-21,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 529.57 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).