(3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C27H32FN3O5 — CID 11612974

IUPAC(3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H32FN3O5/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)30-26(25)27(36)29-16-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1
InChIKeyDEJDBOMWUVPBEO-FGZHOGPDSA-N
MW497.57 g/mol
LogP3.58
Rot. Bonds12

About (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11612974) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11612974
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name(3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H32FN3O5/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)30-26(25)27(36)29-16-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1
InChIKeyDEJDBOMWUVPBEO-FGZHOGPDSA-N
XLogP3.58
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 11612974) is (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is DEJDBOMWUVPBEO-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)30-26(25)27(36)29-16-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 497.57 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-(benzylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11612974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).