(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C30H35FN3O5- — CID 59831934

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N2CCCC2c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H36FN3O5/c1-19(2)28-26(15-14-23(35)17-24(36)18-27(37)38)34(22-12-10-21(31)11-13-22)32-29(28)30(39)33-16-6-9-25(33)20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23-25,35-36H,6,9,14-18H2,1-2H3,(H,37,38)/p-1/t23-,24-,25?/m1/s1
InChIKeyJDNNJMMIANDJER-AEAWWFNXSA-M
MW536.62 g/mol
LogP3.30
Rot. Bonds11

About (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831934) has the molecular formula C30H35FN3O5- and a molecular weight of 536.62 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831934
Molecular FormulaC30H35FN3O5-
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)N2CCCC2c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H36FN3O5/c1-19(2)28-26(15-14-23(35)17-24(36)18-27(37)38)34(22-12-10-21(31)11-13-22)32-29(28)30(39)33-16-6-9-25(33)20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23-25,35-36H,6,9,14-18H2,1-2H3,(H,37,38)/p-1/t23-,24-,25?/m1/s1
InChIKeyJDNNJMMIANDJER-AEAWWFNXSA-M
XLogP3.30
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831934) is (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)N2CCCC2c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is JDNNJMMIANDJER-AEAWWFNXSA-M. The full InChI is InChI=1S/C30H36FN3O5/c1-19(2)28-26(15-14-23(35)17-24(36)18-27(37)38)34(22-12-10-21(31)11-13-22)32-29(28)30(39)33-16-6-9-25(33)20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23-25,35-36H,6,9,14-18H2,1-2H3,(H,37,38)/p-1/t23-,24-,25?/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 536.62 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-(2-phenylpyrrolidine-1-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).