(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C29H36FN3O6 — CID 11656776

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCOc1cccc(C(C)NC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIInChI=1S/C29H36FN3O6/c1-17(2)27-25(13-12-22(34)15-23(35)16-26(36)37)33(21-10-8-20(30)9-11-21)32-28(27)29(38)31-18(3)19-6-5-7-24(14-19)39-4/h5-11,14,17-18,22-23,34-35H,12-13,15-16H2,1-4H3,(H,31,38)(H,36,37)/t18?,22-,23-/m1/s1
InChIKeyMRBDNMFZZOITEF-YMDSNFKLSA-N
MW541.62 g/mol
LogP4.15
Rot. Bonds13

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

(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11656776) has the molecular formula C29H36FN3O6 and a molecular weight of 541.62 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11656776
Molecular FormulaC29H36FN3O6
Molecular Weight541.62 g/mol
Exact Mass541.26
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCOc1cccc(C(C)NC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIInChI=1S/C29H36FN3O6/c1-17(2)27-25(13-12-22(34)15-23(35)16-26(36)37)33(21-10-8-20(30)9-11-21)32-28(27)29(38)31-18(3)19-6-5-7-24(14-19)39-4/h5-11,14,17-18,22-23,34-35H,12-13,15-16H2,1-4H3,(H,31,38)(H,36,37)/t18?,22-,23-/m1/s1
InChIKeyMRBDNMFZZOITEF-YMDSNFKLSA-N
XLogP4.15
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 140538867
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
(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
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-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 72573364
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
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
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832050
(3R,5R)-7-[2-(4-fluorophenyl)-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11627067
(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68797107

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 11656776) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is COc1cccc(C(C)NC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is MRBDNMFZZOITEF-YMDSNFKLSA-N. The full InChI is InChI=1S/C29H36FN3O6/c1-17(2)27-25(13-12-22(34)15-23(35)16-26(36)37)33(21-10-8-20(30)9-11-21)32-28(27)29(38)31-18(3)19-6-5-7-24(14-19)39-4/h5-11,14,17-18,22-23,34-35H,12-13,15-16H2,1-4H3,(H,31,38)(H,36,37)/t18?,22-,23-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 541.62 g/mol, XLogP of 4.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11656776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).