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

C28H34FN3O5 — CID 11562549

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1
InChIKeyLRVVTOGAGAXSRZ-DHIUTWEWSA-N
MW511.59 g/mol
LogP3.89
Rot. Bonds12

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

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11562549) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11562549
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1
InChIKeyLRVVTOGAGAXSRZ-DHIUTWEWSA-N
XLogP3.89
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 11562549) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is Cc1ccc(CNC(=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-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is LRVVTOGAGAXSRZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 511.59 g/mol, XLogP of 3.89, 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-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11562549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).