(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

C28H29FN4O5 — CID 68800084

IUPAC(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(C(=O)NCc2ccc(C#N)cc2)nn(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C28H29FN4O5/c1-17(2)26-24(12-11-22(34)13-23(35)14-25(36)37)33(21-9-7-20(29)8-10-21)32-27(26)28(38)31-16-19-5-3-18(15-30)4-6-19/h3-12,17,22-23,34-35H,13-14,16H2,1-2H3,(H,31,38)(H,36,37)/b12-11+/t22-,23+/m0/s1
InChIKeySWJOFCFCCFUWJA-WANHOSFCSA-N
MW520.56 g/mol
LogP3.54
Rot. Bonds11

About (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 68800084) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID68800084
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(C(=O)NCc2ccc(C#N)cc2)nn(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C28H29FN4O5/c1-17(2)26-24(12-11-22(34)13-23(35)14-25(36)37)33(21-9-7-20(29)8-10-21)32-27(26)28(38)31-16-19-5-3-18(15-30)4-6-19/h3-12,17,22-23,34-35H,13-14,16H2,1-2H3,(H,31,38)(H,36,37)/b12-11+/t22-,23+/m0/s1
InChIKeySWJOFCFCCFUWJA-WANHOSFCSA-N
XLogP3.54
TPSA148.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 68800084) is (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(C(=O)NCc2ccc(C#N)cc2)nn(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is SWJOFCFCCFUWJA-WANHOSFCSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-17(2)26-24(12-11-22(34)13-23(35)14-25(36)37)33(21-9-7-20(29)8-10-21)32-27(26)28(38)31-16-19-5-3-18(15-30)4-6-19/h3-12,17,22-23,34-35H,13-14,16H2,1-2H3,(H,31,38)(H,36,37)/b12-11+/t22-,23+/m0/s1.
What are the key properties of (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 520.56 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 68800084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).