(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C28H33FN3O6- — CID 59831933

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1
InChIInChI=1S/C28H34FN3O6/c1-17(2)26-24(13-10-21(33)14-22(34)15-25(35)36)32(20-8-6-19(29)7-9-20)31-27(26)28(37)30-16-18-4-11-23(38-3)12-5-18/h4-9,11-12,17,21-22,33-34H,10,13-16H2,1-3H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
InChIKeyVWXFVVDQBRERFE-FGZHOGPDSA-M
MW526.59 g/mol
LogP2.26
Rot. Bonds13

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831933) has the molecular formula C28H33FN3O6- and a molecular weight of 526.59 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831933
Molecular FormulaC28H33FN3O6-
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1
InChIInChI=1S/C28H34FN3O6/c1-17(2)26-24(13-10-21(33)14-22(34)15-25(35)36)32(20-8-6-19(29)7-9-20)31-27(26)28(37)30-16-18-4-11-23(38-3)12-5-18/h4-9,11-12,17,21-22,33-34H,10,13-16H2,1-3H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
InChIKeyVWXFVVDQBRERFE-FGZHOGPDSA-M
XLogP2.26
TPSA136.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831933) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is VWXFVVDQBRERFE-FGZHOGPDSA-M. The full InChI is InChI=1S/C28H34FN3O6/c1-17(2)26-24(13-10-21(33)14-22(34)15-25(35)36)32(20-8-6-19(29)7-9-20)31-27(26)28(37)30-16-18-4-11-23(38-3)12-5-18/h4-9,11-12,17,21-22,33-34H,10,13-16H2,1-3H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 526.59 g/mol, XLogP of 2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).