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

C28H32FN3O6 — CID 68797107

IUPAC(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIInChI=1S/C28H32FN3O6/c1-17(2)26-24(12-11-21(33)14-22(34)15-25(35)36)32(20-9-7-19(29)8-10-20)31-27(26)28(37)30-16-18-5-4-6-23(13-18)38-3/h4-13,17,21-22,33-34H,14-16H2,1-3H3,(H,30,37)(H,35,36)/b12-11+/t21-,22+/m0/s1
InChIKeyQJFMRTHKGALRLX-QFBGAIGZSA-N
MW525.58 g/mol
LogP3.67
Rot. Bonds12

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

(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 68797107) has the molecular formula C28H32FN3O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID68797107
Molecular FormulaC28H32FN3O6
Molecular Weight525.58 g/mol
Exact Mass525.23
IUPAC Name(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIInChI=1S/C28H32FN3O6/c1-17(2)26-24(12-11-21(33)14-22(34)15-25(35)36)32(20-9-7-19(29)8-10-20)31-27(26)28(37)30-16-18-5-4-6-23(13-18)38-3/h4-13,17,21-22,33-34H,14-16H2,1-3H3,(H,30,37)(H,35,36)/b12-11+/t21-,22+/m0/s1
InChIKeyQJFMRTHKGALRLX-QFBGAIGZSA-N
XLogP3.67
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5S)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90859537
(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
(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68799477
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798210
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(2-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798922
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173122498
sodium;(3R,5R)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173112035
methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91224302
(3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11996524
N-benzyl-5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-1-(4-fluorophenyl)-N-methyl-4-propan-2-ylpyrazole-3-carboxamide
CID 58646868
(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11997151
(E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 59831923

Frequently Asked Questions

What is the IUPAC name of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 68797107) is (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is COc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1.
What is the InChIKey of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is QJFMRTHKGALRLX-QFBGAIGZSA-N. The full InChI is InChI=1S/C28H32FN3O6/c1-17(2)26-24(12-11-21(33)14-22(34)15-25(35)36)32(20-9-7-19(29)8-10-20)31-27(26)28(37)30-16-18-5-4-6-23(13-18)38-3/h4-13,17,21-22,33-34H,14-16H2,1-3H3,(H,30,37)(H,35,36)/b12-11+/t21-,22+/m0/s1.
What are the key properties of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 525.58 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 68797107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).