7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C28H32F3N3O5 — CID 68797035

IUPAC7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)N(C)Cc2c(F)cccc2F)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C28H32F3N3O5/c1-16(2)26-24(12-11-19(35)13-20(36)14-25(37)38)34(18-9-7-17(29)8-10-18)32-27(26)28(39)33(3)15-21-22(30)5-4-6-23(21)31/h4-10,16,19-20,35-36H,11-15H2,1-3H3,(H,37,38)
InChIKeyGXAQEMVEDIWPOE-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.20
Rot. Bonds12

About 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 68797035) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID68797035
Molecular FormulaC28H32F3N3O5
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Name7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)N(C)Cc2c(F)cccc2F)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C28H32F3N3O5/c1-16(2)26-24(12-11-19(35)13-20(36)14-25(37)38)34(18-9-7-17(29)8-10-18)32-27(26)28(39)33(3)15-21-22(30)5-4-6-23(21)31/h4-10,16,19-20,35-36H,11-15H2,1-3H3,(H,37,38)
InChIKeyGXAQEMVEDIWPOE-UHFFFAOYSA-N
XLogP4.20
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11570032
7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 72573411
7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68798995
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-[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-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112531
sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68800068
sodium (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754828
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(4-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831964
(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831980
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 68797035) is 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)N(C)Cc2c(F)cccc2F)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is GXAQEMVEDIWPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-16(2)26-24(12-11-19(35)13-20(36)14-25(37)38)34(18-9-7-17(29)8-10-18)32-27(26)28(39)33(3)15-21-22(30)5-4-6-23(21)31/h4-10,16,19-20,35-36H,11-15H2,1-3H3,(H,37,38).
What are the key properties of 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 547.57 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 68797035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).