(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H34F2N3O6- — CID 59831980

IUPAC(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1F
InChIInChI=1S/C29H35F2N3O6/c1-17(2)26-23(13-12-21(35)14-22(36)15-25(37)38)34(20-10-8-19(30)9-11-20)32-28(26)29(39)33(3)16-18-6-5-7-24(40-4)27(18)31/h5-11,17,21-22,35-36H,12-16H2,1-4H3,(H,37,38)/p-1/t21-,22-/m1/s1
InChIKeyDNYAQGAZSRRJHR-FGZHOGPDSA-M
MW558.60 g/mol
LogP2.74
Rot. Bonds13

About (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831980) has the molecular formula C29H34F2N3O6- and a molecular weight of 558.60 g/mol. Its IUPAC name is (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID59831980
Molecular FormulaC29H34F2N3O6-
Molecular Weight558.60 g/mol
Exact Mass558.24
IUPAC Name(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1F
InChIInChI=1S/C29H35F2N3O6/c1-17(2)26-23(13-12-21(35)14-22(36)15-25(37)38)34(20-10-8-19(30)9-11-20)32-28(26)29(39)33(3)16-18-6-5-7-24(40-4)27(18)31/h5-11,17,21-22,35-36H,12-16H2,1-4H3,(H,37,38)/p-1/t21-,22-/m1/s1
InChIKeyDNYAQGAZSRRJHR-FGZHOGPDSA-M
XLogP2.74
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 159703566
sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68800068
(3R,5R)-7-[5-[(3-fluoro-2-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831970
sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754828
7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 72573411
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(4-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831964
7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68798995
(3R,5R)-7-[5-[benzyl(ethyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831927
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68797035
sodium;7-[2-(4-fluorophenyl)-5-[methyl-[(2,3,5-trifluorophenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173122242
7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 72573364
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11570032

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831980) is (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1F.
What is the InChIKey of (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is DNYAQGAZSRRJHR-FGZHOGPDSA-M. The full InChI is InChI=1S/C29H35F2N3O6/c1-17(2)26-23(13-12-21(35)14-22(36)15-25(37)38)34(20-10-8-19(30)9-11-20)32-28(26)29(39)33(3)16-18-6-5-7-24(40-4)27(18)31/h5-11,17,21-22,35-36H,12-16H2,1-4H3,(H,37,38)/p-1/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 558.60 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).