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

C29H36FN3O8 — CID 11995666

IUPAC(3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCOc1cc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc(OC)c1
InChIInChI=1S/C29H36FN3O8/c1-17(2)26-27(28(38)32(3)15-18-10-23(39-4)14-24(11-18)40-5)31-33(20-8-6-19(30)7-9-20)29(26)41-16-22(35)12-21(34)13-25(36)37/h6-11,14,17,21-22,34-35H,12-13,15-16H2,1-5H3,(H,36,37)/t21-,22+/m1/s1
InChIKeyZNAJCIKMRLEKAA-YADHBBJMSA-N
MW573.62 g/mol
LogP3.39
Rot. Bonds14

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

(3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11995666) has the molecular formula C29H36FN3O8 and a molecular weight of 573.62 g/mol. Its IUPAC name is (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11995666
Molecular FormulaC29H36FN3O8
Molecular Weight573.62 g/mol
Exact Mass573.25
IUPAC Name(3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCOc1cc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc(OC)c1
InChIInChI=1S/C29H36FN3O8/c1-17(2)26-27(28(38)32(3)15-18-10-23(39-4)14-24(11-18)40-5)31-33(20-8-6-19(30)7-9-20)29(26)41-16-22(35)12-21(34)13-25(36)37/h6-11,14,17,21-22,34-35H,12-13,15-16H2,1-5H3,(H,36,37)/t21-,22+/m1/s1
InChIKeyZNAJCIKMRLEKAA-YADHBBJMSA-N
XLogP3.39
TPSA143.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (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) is (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is COc1cc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc(OC)c1.
What is the InChIKey of (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is ZNAJCIKMRLEKAA-YADHBBJMSA-N. The full InChI is InChI=1S/C29H36FN3O8/c1-17(2)26-27(28(38)32(3)15-18-10-23(39-4)14-24(11-18)40-5)31-33(20-8-6-19(30)7-9-20)29(26)41-16-22(35)12-21(34)13-25(36)37/h6-11,14,17,21-22,34-35H,12-13,15-16H2,1-5H3,(H,36,37)/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 573.62 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[3-[(3,5-dimethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11995666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).