(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C29H36FN3O5 — CID 140538867

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccc([C@@H](C)NC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C29H36FN3O5/c1-17(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)32-28(27)29(38)31-19(4)20-7-5-18(3)6-8-20/h5-12,17,19,23-24,34-35H,13-16H2,1-4H3,(H,31,38)(H,36,37)/t19-,23-,24-/m1/s1
InChIKeyUXLGWQVSWBUMNB-CTUHWIOQSA-N
MW525.62 g/mol
LogP4.45
Rot. Bonds12

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 140538867) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID140538867
Molecular FormulaC29H36FN3O5
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccc([C@@H](C)NC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C29H36FN3O5/c1-17(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)32-28(27)29(38)31-19(4)20-7-5-18(3)6-8-20/h5-12,17,19,23-24,34-35H,13-16H2,1-4H3,(H,31,38)(H,36,37)/t19-,23-,24-/m1/s1
InChIKeyUXLGWQVSWBUMNB-CTUHWIOQSA-N
XLogP4.45
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11584705
(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11656776
(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
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 161168292
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173122093
CID 68799464
CID 68799464
(3R,5R)-7-[2-(4-fluorophenyl)-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11627067
7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 142777635
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68797035
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-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 140538867) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is Cc1ccc([C@@H](C)NC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is UXLGWQVSWBUMNB-CTUHWIOQSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-17(2)27-25(14-13-23(34)15-24(35)16-26(36)37)33(22-11-9-21(30)10-12-22)32-28(27)29(38)31-19(4)20-7-5-18(3)6-8-20/h5-12,17,19,23-24,34-35H,13-16H2,1-4H3,(H,31,38)(H,36,37)/t19-,23-,24-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 525.62 g/mol, XLogP of 4.45, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 140538867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).