(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

C27H32FN3O6 — CID 11996371

IUPAC(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C27H32FN3O6/c1-16(2)24-25(26(36)29-14-18-6-4-17(3)5-7-18)30-31(20-10-8-19(28)9-11-20)27(24)37-15-22(33)12-21(32)13-23(34)35/h4-11,16,21-22,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t21-,22+/m1/s1
InChIKeyNUJQNVHXBHEJJD-YADHBBJMSA-N
MW513.57 g/mol
LogP3.34
Rot. Bonds12

About (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996371) has the molecular formula C27H32FN3O6 and a molecular weight of 513.57 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11996371
Molecular FormulaC27H32FN3O6
Molecular Weight513.57 g/mol
Exact Mass513.23
IUPAC Name(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C27H32FN3O6/c1-16(2)24-25(26(36)29-14-18-6-4-17(3)5-7-18)30-31(20-10-8-19(28)9-11-20)27(24)37-15-22(33)12-21(32)13-23(34)35/h4-11,16,21-22,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t21-,22+/m1/s1
InChIKeyNUJQNVHXBHEJJD-YADHBBJMSA-N
XLogP3.34
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-6-[1-(4-fluorophenyl)-3-(naphthalen-2-ylmethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11997151
(3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11996524
(3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 87894991
(3R,5S)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90859537
(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(3-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11995665
(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11997882
(3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11995666
(3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11997440
(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11519503
(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,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11995663

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996371) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.
What is the InChIKey of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is NUJQNVHXBHEJJD-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32FN3O6/c1-16(2)24-25(26(36)29-14-18-6-4-17(3)5-7-18)30-31(20-10-8-19(28)9-11-20)27(24)37-15-22(33)12-21(32)13-23(34)35/h4-11,16,21-22,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 513.57 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).