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

C30H37FN3O5- — CID 59831948

IUPAC(3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N(Cc2ccccc2)C(C)C)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H38FN3O5/c1-19(2)28-26(15-14-24(35)16-25(36)17-27(37)38)34(23-12-10-22(31)11-13-23)32-29(28)30(39)33(20(3)4)18-21-8-6-5-7-9-21/h5-13,19-20,24-25,35-36H,14-18H2,1-4H3,(H,37,38)/p-1/t24-,25-/m1/s1
InChIKeyRUTQTRSUIHEZES-JWQCQUIFSA-M
MW538.64 g/mol
LogP3.37
Rot. Bonds13

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

(3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831948) has the molecular formula C30H37FN3O5- and a molecular weight of 538.64 g/mol. Its IUPAC name is (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831948
Molecular FormulaC30H37FN3O5-
Molecular Weight538.64 g/mol
Exact Mass538.27
IUPAC Name(3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N(Cc2ccccc2)C(C)C)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H38FN3O5/c1-19(2)28-26(15-14-24(35)16-25(36)17-27(37)38)34(23-12-10-22(31)11-13-23)32-29(28)30(39)33(20(3)4)18-21-8-6-5-7-9-21/h5-13,19-20,24-25,35-36H,14-18H2,1-4H3,(H,37,38)/p-1/t24-,25-/m1/s1
InChIKeyRUTQTRSUIHEZES-JWQCQUIFSA-M
XLogP3.37
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831948) is (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)N(Cc2ccccc2)C(C)C)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is RUTQTRSUIHEZES-JWQCQUIFSA-M. The full InChI is InChI=1S/C30H38FN3O5/c1-19(2)28-26(15-14-24(35)16-25(36)17-27(37)38)34(23-12-10-22(31)11-13-23)32-29(28)30(39)33(20(3)4)18-21-8-6-5-7-9-21/h5-13,19-20,24-25,35-36H,14-18H2,1-4H3,(H,37,38)/p-1/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 538.64 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-[benzyl(propan-2-yl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).