7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C29H36FN3O5 — CID 72573411

IUPAC7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)31-28(27)29(38)32(4)17-20-8-6-5-7-19(20)3/h5-12,18,23-24,34-35H,13-17H2,1-4H3,(H,36,37)
InChIKeyMPCLUTMSVJUDGE-UHFFFAOYSA-N
MW525.62 g/mol
LogP4.23
Rot. Bonds12

About 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 72573411) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID72573411
Molecular FormulaC29H36FN3O5
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)31-28(27)29(38)32(4)17-20-8-6-5-7-19(20)3/h5-12,18,23-24,34-35H,13-17H2,1-4H3,(H,36,37)
InChIKeyMPCLUTMSVJUDGE-UHFFFAOYSA-N
XLogP4.23
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68800068
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68797035
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11570032
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
(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
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-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68796839
(3R,5R)-7-[5-[(2-fluoro-3-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831980
(3R,5R)-7-[5-[(3-fluoro-2-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59831970
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 (3R,5R)-7-[5-[(2,4-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754828
sodium;(3R,5R)-7-[5-[cyclopentylmethyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112531

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 72573411) is 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is Cc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C.
What is the InChIKey of 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is MPCLUTMSVJUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-18(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)31-28(27)29(38)32(4)17-20-8-6-5-7-19(20)3/h5-12,18,23-24,34-35H,13-17H2,1-4H3,(H,36,37).
What are the key properties of 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 525.62 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 72573411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).